
 CHEMBL3229638

142144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3229638

>  <PubChem CID>
90669122

>  <Formula>
C46H71N11O12S2

>  <Molecular Weight>
1034.259000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC(CC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OC)(C)C)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=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](CSSC(CC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H71N11O12S2/c1-8-25(4)38-44(67)52-28(15-16-34(47)58)40(63)53-31(20-35(48)59)41(64)55-32(45(68)57-17-9-10-33(57)43(66)54-29(18-24(2)3)39(62)50-22-36(49)60)23-70-71-46(5,6)21-37(61)51-30(42(65)56-38)19-26-11-13-27(69-7)14-12-26/h11-14,24-25,28-33,38H,8-10,15-23H2,1-7H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

>  <InChI Key>
BSYMJBOYGSOMOO-DTRKZRJBSA-N

