propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C32H37N7O5 — CID 53482301

About propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 53482301) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 53482301
• Molecular Formula: C32H37N7O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.29
• IUPAC Name: propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(C)OC(C)=O)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C32H37N7O5/c1-5-18-43-30(41)15-17-39(28-8-6-7-16-34-28)32(42)24-11-14-27-26(19-24)37-29(38(27)4)20-35-25-12-9-23(10-13-25)31(33)36-21(2)44-22(3)40/h6-14,16,19,21,35H,5,15,17-18,20H2,1-4H3,(H2,33,36)
• InChIKey: QNDRMBXBMHVFHF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 154.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 53482301) is propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(C)OC(C)=O)cc1)n2C)c1ccccn1.

What is the InChIKey of propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is QNDRMBXBMHVFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5/c1-5-18-43-30(41)15-17-39(28-8-6-7-16-34-28)32(42)24-11-14-27-26(19-24)37-29(38(27)4)20-35-25-12-9-23(10-13-25)31(33)36-21(2)44-22(3)40/h6-14,16,19,21,35H,5,15,17-18,20H2,1-4H3,(H2,33,36).

What are the key properties of propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 599.69 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[2-[[4-[(E)-N'-(1-acetyloxyethyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 53482301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).