
 CHEMBL3315151

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

>  <Chemical Name>
CHEMBL3315151

>  <PubChem CID>
118708016

>  <Formula>
C52H65N11O11S2

>  <Molecular Weight>
1084.278000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-cyanophenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)C#N)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)N)(C)C

>  <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)C#N)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)N)(C)C

>  <InChI Std. ID>
InChI=1S/C52H65N11O11S2/c1-28(2)42(51(73)74)62-49(71)40-27-75-76-52(3,4)43(63-44(66)34(55)24-41(64)65)50(72)60-38(21-29-11-6-5-7-12-29)46(68)59-39(23-32-26-56-35-14-9-8-13-33(32)35)48(70)57-36(15-10-20-53)45(67)58-37(47(69)61-40)22-30-16-18-31(25-54)19-17-30/h5-9,11-14,16-19,26,28,34,36-40,42-43,56H,10,15,20-24,27,53,55H2,1-4H3,(H,57,70)(H,58,67)(H,59,68)(H,60,72)(H,61,69)(H,62,71)(H,63,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39+,40-,42-,43+/m0/s1

>  <InChI Key>
HLGVBTPNJHCCTL-FGSBMQTASA-N

