
 CHEMBL330022

127129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL330022

>  <PubChem CID>
44321134

>  <Formula>
C41H61N11O12S2

>  <Molecular Weight>
964.124000

>  <IUPAC Name>
(2S)-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-methylpyrrolidine-2-carboxamide

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C(=O)N(C)CC(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C41H61N11O12S2/c1-5-22(2)35-39(61)47-25(12-13-30(42)53)36(58)48-27(18-31(43)54)37(59)49-28(40(62)52-15-6-7-29(52)41(63)51(3)20-34(57)45-19-32(44)55)21-66-65-16-14-33(56)46-26(38(60)50-35)17-23-8-10-24(64-4)11-9-23/h8-11,22,25-29,35H,5-7,12-21H2,1-4H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,56)(H,47,61)(H,48,58)(H,49,59)(H,50,60)/t22-,25-,26-,27-,28+,29-,35-/m0/s1

>  <InChI Key>
DWLPWFSRJAVSAY-NHMRECPWSA-N

