2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid

C36H37N5O3 — CID 5276168

IUPAC2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CCCCC1)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C36H37N5O3/c42-35(40-33(36(43)44)24-12-6-2-7-13-24)26-17-19-32-30(21-26)39-34(41(32)27-14-8-3-9-15-27)25-16-18-28-29(20-25)37-22-31(38-28)23-10-4-1-5-11-23/h1,4-5,10-11,16-22,24,27,33H,2-3,6-9,12-15H2,(H,40,42)(H,43,44)
InChIKeyXWJGNRDWFTWLQF-UHFFFAOYSA-N
MW587.72 g/mol
LogP7.58
Rot. Bonds7

About 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid

2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid (PubChem CID 5276168) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid
PubChem CID5276168
Molecular FormulaC36H37N5O3
Molecular Weight587.72 g/mol
Exact Mass587.29
IUPAC Name2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CCCCC1)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C36H37N5O3/c42-35(40-33(36(43)44)24-12-6-2-7-13-24)26-17-19-32-30(21-26)39-34(41(32)27-14-8-3-9-15-27)25-16-18-28-29(20-25)37-22-31(38-28)23-10-4-1-5-11-23/h1,4-5,10-11,16-22,24,27,33H,2-3,6-9,12-15H2,(H,40,42)(H,43,44)
InChIKeyXWJGNRDWFTWLQF-UHFFFAOYSA-N
XLogP7.58
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dabigatran
CID 216210
Dabigatran Etexilate
CID 135565674
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic Acid
CID 11247965
Benzimidazole Antagonist, 5
CID 23648174
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
4-[(4-hydroxycyclohexyl)amino]-N-(1-phenylcyclopropyl)imidazo[1,2-a]quinoxaline-8-carboxamide
CID 72164440
1-[(1-Benzoylpiperidin-4-Yl)methyl]-N-(Pyridin-3-Yl)-1h-Benzimidazole-5-Carboxamide
CID 72771099
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-dodecanedioic acid
CID 14058552
2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
CID 44421498

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid (CID 5276168) is 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid is O=C(NC(C(=O)O)C1CCCCC1)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid?
The InChIKey is XWJGNRDWFTWLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3/c42-35(40-33(36(43)44)24-12-6-2-7-13-24)26-17-19-32-30(21-26)39-34(41(32)27-14-8-3-9-15-27)25-16-18-28-29(20-25)37-22-31(38-28)23-10-4-1-5-11-23/h1,4-5,10-11,16-22,24,27,33H,2-3,6-9,12-15H2,(H,40,42)(H,43,44).
What are the key properties of 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid?
2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid has a molecular weight of 587.72 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 5276168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).