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

C32H37N7O6S — CID 145011639

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

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 145011639) has the molecular formula C32H37N7O6S and a molecular weight of 647.76 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 145011639
• Molecular Formula: C32H37N7O6S
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.25
• IUPAC Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCS(C)=O)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C32H37N7O6S/c1-4-44-29(40)15-17-39(27-8-5-6-16-34-27)31(41)23-11-14-26-25(20-23)36-28(38(26)2)21-35-24-12-9-22(10-13-24)30(33)37-32(42)45-18-7-19-46(3)43/h5-6,8-14,16,20,35H,4,7,15,17-19,21H2,1-3H3,(H2,33,37,42)
• InChIKey: MUKPLKQPOKHJCP-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 171.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 145011639) is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCS(C)=O)cc1)n2C)c1ccccn1.

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

The InChIKey is MUKPLKQPOKHJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O6S/c1-4-44-29(40)15-17-39(27-8-5-6-16-34-27)31(41)23-11-14-26-25(20-23)36-28(38(26)2)21-35-24-12-9-22(10-13-24)30(33)37-32(42)45-18-7-19-46(3)43/h5-6,8-14,16,20,35H,4,7,15,17-19,21H2,1-3H3,(H2,33,37,42).

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

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 647.76 g/mol, XLogP of 3.79, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 145011639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).