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

C33H39N7O5 — CID 126961444

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

methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 126961444) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 126961444
• Molecular Formula: C33H39N7O5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.30
• IUPAC Name: methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCC(CC)COC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C33H39N7O5/c1-5-22(6-2)21-45-33(43)38-31(34)23-10-13-25(14-11-23)36-20-29-37-26-19-24(12-15-27(26)39(29)3)32(42)40(18-16-30(41)44-4)28-9-7-8-17-35-28/h7-15,17,19,22,36H,5-6,16,18,20-21H2,1-4H3,(H2,34,38,43)
• InChIKey: FTUJIXIQDMADQT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 154.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 126961444) is methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCC(CC)COC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1.

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

The InChIKey is FTUJIXIQDMADQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-5-22(6-2)21-45-33(43)38-31(34)23-10-13-25(14-11-23)36-20-29-37-26-19-24(12-15-27(26)39(29)3)32(42)40(18-16-30(41)44-4)28-9-7-8-17-35-28/h7-15,17,19,22,36H,5-6,16,18,20-21H2,1-4H3,(H2,34,38,43).

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

methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 613.72 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 126961444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).