
 CHEMBL374468

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

>  <Chemical Name>
CHEMBL374468

>  <PubChem CID>
11995367

>  <Formula>
C51H66N10O12S2

>  <Molecular Weight>
1075.267000

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

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <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)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)NC

>  <InChI Std. ID>
InChI=1S/C51H66N10O12S2/c1-28(2)43(51(72)73)61-50(71)41-27-75-74-26-40(59-45(66)36(53-3)24-42(63)64)49(70)57-37(21-29-11-5-4-6-12-29)46(67)58-39(23-31-25-54-34-14-8-7-13-33(31)34)48(69)55-35(15-9-10-20-52)44(65)56-38(47(68)60-41)22-30-16-18-32(62)19-17-30/h4-8,11-14,16-19,25,28,35-41,43,53-54,62H,9-10,15,20-24,26-27,52H2,1-3H3,(H,55,69)(H,56,65)(H,57,70)(H,58,67)(H,59,66)(H,60,68)(H,61,71)(H,63,64)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,43-/m0/s1

>  <InChI Key>
ACEWBODGJVLUTA-NVHWWMOMSA-N

