
 BDBM50158986

670674  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50158986

>  <PubChem CID>
91933205

>  <Formula>
C206H345N55O63S

>  <Molecular Weight>
4632.408000

>  <IUPAC Name>
(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(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)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]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]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

>  <XlogP>
-18.0

>  <Hydrogen Bond Donors>
63

>  <Hydrogen Bond Acceptors>
70

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)CNC(=O)C5CCC(=O)N5

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]5CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C206H345N55O63S/c1-28-105(18)159(252-181(300)129(66-74-156(279)280)239-197(316)160(106(19)29-2)253-182(301)130(75-85-325-27)237-173(292)119(49-36-40-79-210)226-174(293)120(50-41-80-220-205(216)217)230-183(302)131(86-99(6)7)242-187(306)135(90-103(14)15)248-200(319)164(112(25)263)257-191(310)136(92-114-55-57-115(265)58-56-114)247-194(313)143-52-43-83-260(143)202(321)141(91-104(16)17)250-190(309)139(95-157(281)282)249-198(317)161(107(20)30-3)254-193(312)142(98-262)251-199(318)162(108(21)31-4)255-195(314)144-53-44-84-261(144)203(322)145-54-45-82-259(145)152(272)97-222-168(287)122-62-70-151(271)225-122)196(315)238-128(65-73-155(277)278)180(299)229-117(47-34-38-77-208)171(290)234-125(61-69-148(213)268)177(296)236-127(64-72-154(275)276)179(298)228-118(48-35-39-78-209)172(291)235-126(63-71-153(273)274)178(297)227-116(46-33-37-76-207)170(289)233-124(60-68-147(212)267)176(295)232-123(59-67-146(211)266)169(288)224-110(23)166(285)223-111(24)167(286)240-137(93-149(214)269)189(308)245-138(94-150(215)270)188(307)231-121(51-42-81-221-206(218)219)175(294)241-132(87-100(8)9)184(303)243-133(88-101(10)11)185(304)244-134(89-102(12)13)186(305)246-140(96-158(283)284)192(311)258-165(113(26)264)201(320)256-163(204(323)324)109(22)32-5/h55-58,99-113,116-145,159-165,262-265H,28-54,59-98,207-210H2,1-27H3,(H2,211,266)(H2,212,267)(H2,213,268)(H2,214,269)(H2,215,270)(H,222,287)(H,223,285)(H,224,288)(H,225,271)(H,226,293)(H,227,297)(H,228,298)(H,229,299)(H,230,302)(H,231,307)(H,232,295)(H,233,289)(H,234,290)(H,235,291)(H,236,296)(H,237,292)(H,238,315)(H,239,316)(H,240,286)(H,241,294)(H,242,306)(H,243,303)(H,244,304)(H,245,308)(H,246,305)(H,247,313)(H,248,319)(H,249,317)(H,250,309)(H,251,318)(H,252,300)(H,253,301)(H,254,312)(H,255,314)(H,256,320)(H,257,310)(H,258,311)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,323,324)(H4,216,217,220)(H4,218,219,221)/t105-,106-,107-,108-,109-,110-,111-,112+,113+,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-,142-,143-,144-,145-,159-,160-,161-,162-,163-,164-,165-/m0/s1

>  <InChI Key>
MJFLIKNVKBTFEM-TYXXFJLLSA-N

