methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate

C28H28N4O6 — CID 69314430

About methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 69314430) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate
• PubChem CID: 69314430
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
• InChI: InChI=1S/C28H28N4O6/c1-37-28(34)24(15-18-7-10-22(11-8-18)32(35)36)30-27(33)19-9-12-25-23(16-19)29-26(20-13-14-38-17-20)31(25)21-5-3-2-4-6-21/h7-14,16-17,21,24H,2-6,15H2,1H3,(H,30,33)/t24-/m0/s1
• InChIKey: DUSCBICUTGRVRQ-DEOSSOPVSA-N
• XLogP: 5.22
• TPSA: 129.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate (CID 69314430) is methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.

What is the InChIKey of methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate?

The InChIKey is DUSCBICUTGRVRQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-37-28(34)24(15-18-7-10-22(11-8-18)32(35)36)30-27(33)19-9-12-25-23(16-19)29-26(20-13-14-38-17-20)31(25)21-5-3-2-4-6-21/h7-14,16-17,21,24H,2-6,15H2,1H3,(H,30,33)/t24-/m0/s1.

What are the key properties of methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate?

methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 516.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 69314430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).