2VD

(2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

Created: 2014-02-24
Last modified:  2014-03-05

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count2
Bond Count58
Aromatic Bond Count16
2D diagram of 2VD
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Chemical Component Summary

Name(2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2R)-6-bromanyl-9-[2-oxidanylidene-2-[[(2R)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid
FormulaC24 H23 Br N2 O5
Molecular Weight499.354
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4
SMILESCACTVS3.385OC(=O)[CH]1CCc2c(C1)n(CC(=O)N[CH](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2CC(CC4)C(=O)O)Br
Canonical SMILESCACTVS3.385 OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@H](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@H](C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2C[C@@H](CC4)C(=O)O)Br
InChIInChI1.03 InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19-/m1/s1
InChIKeyInChI1.03 VVKCJZLVMZAHBK-DNVCBOLYSA-N

Related Resource References

Resource NameReference
PubChem 73010407
ChEMBL CHEMBL3577289