
 CHEMBL3311298

135138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3311298

>  <PubChem CID>
118707166

>  <Formula>
C51H68N6O10

>  <Molecular Weight>
925.137000

>  <IUPAC Name>
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C51H68N6O10/c1-31(2)25-37(53-46(61)40(28-34-21-15-12-16-22-34)56-48(64)66-50(5,6)7)43(58)54-39(27-33-19-13-11-14-20-33)45(60)52-38(26-32(3)4)44(59)55-41(47(62)63)29-35-30-57(49(65)67-51(8,9)10)42-24-18-17-23-36(35)42/h11-24,30-32,37-41H,25-29H2,1-10H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H,56,64)(H,62,63)/t37-,38-,39+,40+,41+/m1/s1

>  <InChI Key>
CJIGXYGPFMTIRN-HJRBIJKLSA-N

