
 CHEMBL2372419

150154  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  45   2
M  CHG  2  44   1  45  -1
M  END

>  <Chemical Name>
CHEMBL2372419

>  <PubChem CID>
73350269

>  <Formula>
C53H70N14O11S2

>  <Molecular Weight>
1143.350000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)N=[N+]=[N-])C(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)N=[N+]=[N-])C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC5=CC=C(C=C5)O)C(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C53H70N14O11S2/c1-30(2)45-52(77)62-40(28-43(55)69)49(74)63-41(53(78)67-23-8-12-42(67)51(76)59-36(11-6-7-22-54)47(72)60-37(46(56)71)25-33-15-19-35(68)20-16-33)29-80-79-24-21-44(70)58-38(27-32-13-17-34(18-14-32)65-66-57)48(73)61-39(50(75)64-45)26-31-9-4-3-5-10-31/h3-5,9-10,13-20,30,36-42,45,68H,6-8,11-12,21-29,54H2,1-2H3,(H2,55,69)(H2,56,71)(H,58,70)(H,59,76)(H,60,72)(H,61,73)(H,62,77)(H,63,74)(H,64,75)/t36-,37+,38-,39-,40-,41-,42-,45-/m0/s1

>  <InChI Key>
FCBIPYLHWSAESG-VSANGWNWSA-N

