25D

2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine

Created:2008-06-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count1
Bond Count75
Aromatic Bond Count17
2D diagram of 25D
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Chemical Component Summary

Name2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine
Systematic Name (OpenEye OEToolkits)(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]propanoic acid
FormulaC30 H35 N3 O4
Molecular Weight501.617
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1c(cc(cc1C)C)C)Nc3cc4c(cc3C(=O)NC(C(=O)O)(C)C2CCCCC2)cccc4
SMILESCACTVS3.341Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C](C)(C4CCCCC4)C(O)=O)c(C)c1
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C)(C4CCCCC4)C(=O)O)C
Canonical SMILESCACTVS3.341 Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(=O)O)C
InChIInChI1.03 InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1
InChIKeyInChI1.03 ZYHGLTOSKWXGQM-PMERELPUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL482146
PubChem 25195002
ChEMBL CHEMBL482146