5MR

NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE

Created: 2007-02-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count3
Bond Count73
Aromatic Bond Count28
2D diagram of 5MR
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Chemical Component Summary

NameNALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
Systematic Name (OpenEye OEToolkits)[(2S)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-phenyl-phosphinic acid
FormulaC30 H29 N4 O5 P
Molecular Weight556.549
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N)C(NC(=O)C(CP(=O)(O)c1ccccc1)Cc3onc(c2ccccc2)c3)Cc5c4ccccc4nc5
SMILESCACTVS3.341NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](Cc3onc(c3)c4ccccc4)C[P](O)(=O)c5ccccc5
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N
Canonical SMILESCACTVS3.341 NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3onc(c3)c4ccccc4)C[P@@](O)(=O)c5ccccc5
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)c2cc(on2)C[C@H](C[P@@](=O)(c3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N
InChIInChI1.03 InChI=1S/C30H29N4O5P/c31-29(35)28(16-21-18-32-26-14-8-7-13-25(21)26)33-30(36)22(19-40(37,38)24-11-5-2-6-12-24)15-23-17-27(34-39-23)20-9-3-1-4-10-20/h1-14,17-18,22,28,32H,15-16,19H2,(H2,31,35)(H,33,36)(H,37,38)/t22-,28+/m1/s1
InChIKeyInChI1.03 NVKXUGMYWINPEL-DFHRPNOPSA-N

Related Resource References

Resource NameReference
PubChem 16129577