
 BDBM50046541

469477  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50046541

>  <PubChem CID>
91929373

>  <Formula>
C151H233N45O40

>  <Molecular Weight>
3318.800000

>  <IUPAC Name>
(3S)-4-[[(3R,12S,15R,18R,21R)-12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-18-methyl-2,6,14,17,20-pentaoxo-1,7,13,16,19-pentazabicyclo[19.3.0]tetracosan-3-yl]amino]-3-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

>  <XlogP>
-11.0

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
47

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCCNC(=O)CCC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)N5)CCCNC(=N)N)C)NC(=O)C(CC(=O)O)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C8CCCN8C(=O)C(CC9=CC=C(C=C9)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCCCNC(=O)CC[C@H](C(=O)N6CCC[C@@H]6C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N5)CCCNC(=N)N)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC9=CC=C(C=C9)O)N

>  <InChI Std. ID>
InChI=1S/C151H233N45O40/c1-12-78(7)118(141(229)187-106(70-115(155)205)132(220)182-102(64-77(5)6)134(222)192-119(79(8)13-2)142(230)193-120(82(11)199)143(231)178-97(30-21-59-169-151(162)163)124(212)177-98(50-52-114(154)204)128(216)175-96(29-20-58-168-150(160)161)127(215)188-108(147(235)236)68-86-40-48-91(203)49-41-86)191-135(223)104(67-85-38-46-90(202)47-39-85)184-131(219)105(69-87-72-164-75-170-87)185-126(214)95(28-19-57-167-149(158)159)176-129(217)101(63-76(3)4)181-122(210)80(9)171-136(224)109(73-197)189-130(218)103(66-84-36-44-89(201)45-37-84)183-125(213)93-25-15-17-55-165-116(206)53-51-100(146(234)195-61-23-31-111(195)138(226)172-81(10)121(209)173-94(123(211)174-93)27-18-56-166-148(156)157)180-133(221)107(71-117(207)208)186-139(227)113-33-24-62-196(113)145(233)99(26-14-16-54-152)179-137(225)110(74-198)190-140(228)112-32-22-60-194(112)144(232)92(153)65-83-34-42-88(200)43-35-83/h34-49,72,75-82,92-113,118-120,197-203H,12-33,50-71,73-74,152-153H2,1-11H3,(H2,154,204)(H2,155,205)(H,164,170)(H,165,206)(H,171,224)(H,172,226)(H,173,209)(H,174,211)(H,175,216)(H,176,217)(H,177,212)(H,178,231)(H,179,225)(H,180,221)(H,181,210)(H,182,220)(H,183,213)(H,184,219)(H,185,214)(H,186,227)(H,187,229)(H,188,215)(H,189,218)(H,190,228)(H,191,223)(H,192,222)(H,193,230)(H,207,208)(H,235,236)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)(H4,162,163,169)/t78-,79-,80-,81+,82+,92-,93-,94+,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112-,113+,118-,119-,120-/m0/s1

>  <InChI Key>
BIAQFRMPCAQOSD-JBGZKDQYSA-N

