
 CHEMBL1817698

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

>  <Chemical Name>
CHEMBL1817698

>  <PubChem CID>
53362311

>  <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-[2-(3-hydroxypropylamino)-2-oxoethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-4.4

>  <Hydrogen Bond Donors>
13

>  <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)CC(=O)NCCCO

>  <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)CC(=O)NCCCO

>  <InChI Std. ID>
InChI=1S/C44H69N13O12S2/c1-3-24(2)36-43(68)54-30(20-35(61)49-15-9-17-58)40(65)53-29(19-33(47)59)39(64)55-31(23-71-70-22-26(46)37(62)52-28(41(66)56-36)18-25-10-5-4-6-11-25)44(69)57-16-8-13-32(57)42(67)51-27(12-7-14-45)38(63)50-21-34(48)60/h4-6,10-11,24,26-32,36,58H,3,7-9,12-23,45-46H2,1-2H3,(H2,47,59)(H2,48,60)(H,49,61)(H,50,63)(H,51,67)(H,52,62)(H,53,65)(H,54,68)(H,55,64)(H,56,66)/t24-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1

>  <InChI Key>
BYKYVVSYLHQIBL-PFCVTPPASA-N

