
 CHEMBL1817690

140142  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1817690

>  <PubChem CID>
53362156

>  <Formula>
C44H69N13O12S2

>  <Molecular Weight>
1036.235000

>  <IUPAC Name>
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[3-[methoxy(methyl)amino]-3-oxopropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

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

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

>  <InChI Std. ID>
InChI=1S/C44H69N13O12S2/c1-5-24(2)36-43(67)51-28(15-16-35(60)56(3)69-4)39(63)53-30(20-33(47)58)40(64)54-31(23-71-70-22-26(46)37(61)52-29(41(65)55-36)19-25-11-7-6-8-12-25)44(68)57-18-10-14-32(57)42(66)50-27(13-9-17-45)38(62)49-21-34(48)59/h6-8,11-12,24,26-32,36H,5,9-10,13-23,45-46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,62)(H,50,66)(H,51,67)(H,52,61)(H,53,63)(H,54,64)(H,55,65)/t24-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1

>  <InChI Key>
AMZPRFFYULYJOF-PFCVTPPASA-N

