
 CHEMBL3315147

140144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3315147

>  <PubChem CID>
118708012

>  <Formula>
C51H65ClN10O11S2

>  <Molecular Weight>
1093.710000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-chlorophenyl)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>
-1.7

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <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)Cl)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)Cl)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/C51H65ClN10O11S2/c1-27(2)41(50(72)73)61-48(70)39-26-74-75-51(3,4)42(62-43(65)33(54)24-40(63)64)49(71)59-37(21-28-11-6-5-7-12-28)45(67)58-38(23-30-25-55-34-14-9-8-13-32(30)34)47(69)56-35(15-10-20-53)44(66)57-36(46(68)60-39)22-29-16-18-31(52)19-17-29/h5-9,11-14,16-19,25,27,33,35-39,41-42,55H,10,15,20-24,26,53-54H2,1-4H3,(H,56,69)(H,57,66)(H,58,67)(H,59,71)(H,60,68)(H,61,70)(H,62,65)(H,63,64)(H,72,73)/t33-,35-,36-,37-,38+,39-,41-,42+/m0/s1

>  <InChI Key>
KUSBBONBRNKLHF-MSYIYWSESA-N

