
 CHEMBL1165766

138142  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1165766

>  <PubChem CID>
46907604

>  <Formula>
C50H63N11O12S2

>  <Molecular Weight>
1074.239000

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

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC(=O)N)NC(=O)C(C)N)C(=O)NC(C(C)C)C(=O)O)CC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)O)CC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C50H63N11O12S2/c1-25(2)41(50(72)73)61-49(71)39-24-75-74-23-38(59-47(69)37(21-40(52)63)55-42(64)26(3)51)48(70)57-35(18-28-10-6-5-7-11-28)45(67)58-36(20-30-22-53-33-13-9-8-12-32(30)33)44(66)54-27(4)43(65)56-34(46(68)60-39)19-29-14-16-31(62)17-15-29/h5-17,22,25-27,34-39,41,53,62H,18-21,23-24,51H2,1-4H3,(H2,52,63)(H,54,66)(H,55,64)(H,56,65)(H,57,70)(H,58,67)(H,59,69)(H,60,68)(H,61,71)(H,72,73)/t26-,27-,34-,35-,36-,37-,38-,39-,41-/m0/s1

>  <InChI Key>
KLBFPAGTVQXMCB-OGAFOFCQSA-N

