IRL

(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)

Created: 2013-06-23
Last modified:  2013-07-03

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count2
Bond Count82
Aromatic Bond Count28
2D diagram of IRL
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Chemical Component Summary

Name(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
Systematic Name (OpenEye OEToolkits)(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
FormulaC36 H35 N3 O4
Molecular Weight573.681
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1cc(cc(c1)C)C)N(C)C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)Cc5ccc(c4ccccc4)cc5
SMILESCACTVS3.385CN([CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3ccccc3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C
Canonical SMILESCACTVS3.385 CN([C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(cc(c1)C(=O)N(C)[C@@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)O)C
InChIInChI1.03 InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m1/s1
InChIKeyInChI1.03 UZDORQWMYRRLQV-SAIUNTKASA-N

Related Resource References

Resource NameReference
PubChem 71581448