
 CHEMBL3104643

141145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3104643

>  <PubChem CID>
72793599

>  <Formula>
C53H67N9O10S2

>  <Molecular Weight>
1054.292000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)C(C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4)CCCCN)CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C53H67N9O10S2/c1-31(2)44(53(71)72)61-51(69)42-30-74-73-29-41(59-46(64)32(3)55)50(68)58-40(27-33-15-7-4-8-16-33)49(67)62-45(43(35-17-9-5-10-18-35)36-19-11-6-12-20-36)52(70)56-38(21-13-14-26-54)47(65)57-39(48(66)60-42)28-34-22-24-37(63)25-23-34/h4-12,15-20,22-25,31-32,38-45,63H,13-14,21,26-30,54-55H2,1-3H3,(H,56,70)(H,57,65)(H,58,68)(H,59,64)(H,60,66)(H,61,69)(H,62,67)(H,71,72)/t32-,38-,39-,40-,41-,42-,44-,45-/m0/s1

>  <InChI Key>
KRQDIZGZRSRUEP-YKGHHLIPSA-N

