O58

{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid

Created: 2011-07-08
Last modified:  2011-07-08

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count66
Aromatic Bond Count23
2D diagram of O58
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Chemical Component Summary

Name{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
Systematic Name (OpenEye OEToolkits)2-[4-[[(2S)-2-[3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]-3-phenyl-propanoyl]amino]phenyl]ethanoic acid
FormulaC27 H25 Cl N6 O4
Molecular Weight532.978
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)Cc1ccc(cc1)NC(=O)C(NC(=O)CCc2cc(Cl)ccc2n3nnnc3)Cc4ccccc4
SMILESCACTVS3.370OC(=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(ccc3n4cnnn4)Cl
Canonical SMILESCACTVS3.370 OC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(ccc3n4cnnn4)Cl
InChIInChI1.03 InChI=1S/C27H25ClN6O4/c28-21-9-12-24(34-17-29-32-33-34)20(16-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)27(38)30-22-10-6-19(7-11-22)15-26(36)37/h1-7,9-12,16-17,23H,8,13-15H2,(H,30,38)(H,31,35)(H,36,37)/t23-/m0/s1
InChIKeyInChI1.03 WNOHYEPACJOGFG-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 25166597