
 CID 44290454

672673  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44290454

>  <PubChem CID>
44290454

>  <Formula>
C202H349N57O63S

>  <Molecular Weight>
4616.410000

>  <IUPAC Name>
(4S)-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-24.0

>  <Hydrogen Bond Donors>
63

>  <Hydrogen Bond Acceptors>
71

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)CNC(=O)C(CCC(=O)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C202H349N57O63S/c1-29-103(20)156(162(214)284)252-199(321)161(110(27)262)257-191(313)137(92-155(282)283)248-186(308)132(87-101(16)17)244-185(307)131(86-100(14)15)243-183(305)129(84-98(10)11)240-172(294)117(51-43-78-220-202(217)218)229-188(310)135(90-147(213)268)247-189(311)134(89-146(212)267)239-164(286)109(26)222-163(285)108(25)223-166(288)118(55-64-143(209)264)230-173(295)119(56-65-144(210)265)231-167(289)112(46-34-38-73-203)225-175(297)121(58-67-149(270)271)233-169(291)114(48-36-40-75-205)226-176(298)122(59-68-150(272)273)234-174(296)120(57-66-145(211)266)232-168(290)113(47-35-39-74-204)227-177(299)124(61-70-152(276)277)237-195(317)157(104(21)30-2)253-179(301)125(62-71-153(278)279)238-196(318)158(105(22)31-3)254-180(302)126(72-81-323-28)236-170(292)115(49-37-41-76-206)224-171(293)116(50-42-77-219-201(215)216)228-181(303)127(82-96(6)7)242-184(306)130(85-99(12)13)241-178(300)123(60-69-151(274)275)235-182(304)128(83-97(8)9)246-192(314)138(94-260)250-187(309)133(88-102(18)19)245-190(312)136(91-154(280)281)249-197(319)159(106(23)32-4)255-193(315)139(95-261)251-198(320)160(107(24)33-5)256-194(316)140-52-44-80-259(140)200(322)141-53-45-79-258(141)148(269)93-221-165(287)111(207)54-63-142(208)263/h96-141,156-161,260-262H,29-95,203-207H2,1-28H3,(H2,208,263)(H2,209,264)(H2,210,265)(H2,211,266)(H2,212,267)(H2,213,268)(H2,214,284)(H,221,287)(H,222,285)(H,223,288)(H,224,293)(H,225,297)(H,226,298)(H,227,299)(H,228,303)(H,229,310)(H,230,295)(H,231,289)(H,232,290)(H,233,291)(H,234,296)(H,235,304)(H,236,292)(H,237,317)(H,238,318)(H,239,286)(H,240,294)(H,241,300)(H,242,306)(H,243,305)(H,244,307)(H,245,312)(H,246,314)(H,247,311)(H,248,308)(H,249,319)(H,250,309)(H,251,320)(H,252,321)(H,253,301)(H,254,302)(H,255,315)(H,256,316)(H,257,313)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H4,215,216,219)(H4,217,218,220)/t103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141+,156-,157-,158-,159-,160-,161-/m0/s1

>  <InChI Key>
FUFHRWPFPLHLRL-OTMGAWPESA-N

