
 CHEMBL2370054

136140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370054

>  <PubChem CID>
14991672

>  <Formula>
C49H67N9O11

>  <Molecular Weight>
958.127000

>  <IUPAC Name>
(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C49H67N9O11/c1-6-7-18-34(41(50)61)53-45(65)38-20-13-24-57(38)47(67)39-21-14-25-58(39)46(66)37(26-30-15-9-8-10-16-30)55-44(64)36(27-31-28-51-33-19-12-11-17-32(31)33)54-42(62)29(2)52-43(63)35(22-23-40(59)60)56-48(68)69-49(3,4)5/h8-12,15-17,19,28-29,34-39,51H,6-7,13-14,18,20-27H2,1-5H3,(H2,50,61)(H,52,63)(H,53,65)(H,54,62)(H,55,64)(H,56,68)(H,59,60)/t29-,34-,35-,36+,37-,38-,39+/m0/s1

>  <InChI Key>
CSTXAVJFOVOBCP-SLROIMSRSA-N

