2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

C30H35N7O5 — CID 10030993

About 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 10030993) has the molecular formula C30H35N7O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• PubChem CID: 10030993
• Molecular Formula: C30H35N7O5
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.27
• IUPAC Name: 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• SMILES: [H]/N=C(\C)C1Cc2nc(C(C)c3nc4ccc(C(=O)NCCOc5ccccc5C(=O)O)cc4n3CCOC)[nH]c2CN1
• InChI: InChI=1S/C30H35N7O5/c1-17(27-34-23-15-22(18(2)31)33-16-24(23)35-27)28-36-21-9-8-19(14-25(21)37(28)11-13-41-3)29(38)32-10-12-42-26-7-5-4-6-20(26)30(39)40/h4-9,14,17,22,31,33H,10-13,15-16H2,1-3H3,(H,32,38)(H,34,35)(H,39,40)/b31-18+
• InChIKey: VFOCTOGGEFKXPN-FDAWAROLSA-N
• XLogP: 3.12
• TPSA: 167.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 10030993) is 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is [H]/N=C(\C)C1Cc2nc(C(C)c3nc4ccc(C(=O)NCCOc5ccccc5C(=O)O)cc4n3CCOC)[nH]c2CN1.

What is the InChIKey of 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The InChIKey is VFOCTOGGEFKXPN-FDAWAROLSA-N. The full InChI is InChI=1S/C30H35N7O5/c1-17(27-34-23-15-22(18(2)31)33-16-24(23)35-27)28-36-21-9-8-19(14-25(21)37(28)11-13-41-3)29(38)32-10-12-42-26-7-5-4-6-20(26)30(39)40/h4-9,14,17,22,31,33H,10-13,15-16H2,1-3H3,(H,32,38)(H,34,35)(H,39,40)/b31-18+.

What are the key properties of 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 573.65 g/mol, XLogP of 3.12, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 10030993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).