
 CHEMBL2372251

136138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372251

>  <PubChem CID>
73345655

>  <Formula>
C44H67N11O12S2

>  <Molecular Weight>
1006.205000

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

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(SSC(CC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)(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](SSC(CC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)(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/C44H67N11O12S2/c1-7-23(4)35-41(66)50-26(14-15-31(45)57)37(62)51-29(19-32(46)58)39(64)54-42(43(67)55-16-8-9-30(55)40(65)52-27(17-22(2)3)36(61)48-21-33(47)59)68-69-44(5,6)20-34(60)49-28(38(63)53-35)18-24-10-12-25(56)13-11-24/h10-13,22-23,26-30,35,42,56H,7-9,14-21H2,1-6H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,66)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,35-,42-/m0/s1

>  <InChI Key>
CVYSBZWSZZLSON-PQSLNUKPSA-N

