(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C36H34F3N7O6 — CID 118883202

About (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 118883202) has the molecular formula C36H34F3N7O6 and a molecular weight of 717.71 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 118883202
• Molecular Formula: C36H34F3N7O6
• Molecular Weight: 717.71 g/mol
• Exact Mass: 717.25
• IUPAC Name: (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: COc1ccccc1OC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCC(F)(F)F)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C36H34F3N7O6/c1-45-27-15-12-24(34(48)46(30-9-5-6-18-41-30)19-16-32(47)52-29-8-4-3-7-28(29)50-2)21-26(27)43-31(45)22-42-25-13-10-23(11-14-25)33(40)44-35(49)51-20-17-36(37,38)39/h3-15,18,21,42H,16-17,19-20,22H2,1-2H3,(H2,40,44,49)
• InChIKey: IEUIFCHQZMSYCC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 163.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.71
LogP ≤ 5	6.03
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 118883202) is (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is COc1ccccc1OC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCC(F)(F)F)cc1)n2C)c1ccccn1.

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

The InChIKey is IEUIFCHQZMSYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N7O6/c1-45-27-15-12-24(34(48)46(30-9-5-6-18-41-30)19-16-32(47)52-29-8-4-3-7-28(29)50-2)21-26(27)43-31(45)22-42-25-13-10-23(11-14-25)33(40)44-35(49)51-20-17-36(37,38)39/h3-15,18,21,42H,16-17,19-20,22H2,1-2H3,(H2,40,44,49).

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

(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 717.71 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118883202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).