ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate

C25H22BrN3O3 — CID 166335294

IUPACethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O3/c1-2-32-23(30)15-21(16-8-11-19(26)12-9-16)29-25(31)18-10-13-20-22(14-18)28-24(27-20)17-6-4-3-5-7-17/h3-14,21H,2,15H2,1H3,(H,27,28)(H,29,31)/t21-/m0/s1
InChIKeyMKKFAJHXSWGXBK-NRFANRHFSA-N
MW492.37 g/mol
LogP5.42
Rot. Bonds7

About ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate

ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate (PubChem CID 166335294) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate
PubChem CID166335294
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Nameethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O3/c1-2-32-23(30)15-21(16-8-11-19(26)12-9-16)29-25(31)18-10-13-20-22(14-18)28-24(27-20)17-6-4-3-5-7-17/h3-14,21H,2,15H2,1H3,(H,27,28)(H,29,31)/t21-/m0/s1
InChIKeyMKKFAJHXSWGXBK-NRFANRHFSA-N
XLogP5.42
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91673674
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate
CID 58874780
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide
CID 18686014
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152
ethyl (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7310426
ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
CID 119771874

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate?
The IUPAC name of ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate (CID 166335294) is ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate is CCOC(=O)C[C@H](NC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccc(Br)cc1.
What is the InChIKey of ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate?
The InChIKey is MKKFAJHXSWGXBK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-2-32-23(30)15-21(16-8-11-19(26)12-9-16)29-25(31)18-10-13-20-22(14-18)28-24(27-20)17-6-4-3-5-7-17/h3-14,21H,2,15H2,1H3,(H,27,28)(H,29,31)/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate?
ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate has a molecular weight of 492.37 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate is sourced from PubChem (CID 166335294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).