methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate

C31H38N4O5 — CID 57135617

About methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate

methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate (PubChem CID 57135617) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
• PubChem CID: 57135617
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
• SMILES: CCCCOC(=O)N=C(N)c1ccc(NCC#Cc2cc(C)c(N(CCC(=O)OC)C(=O)C3CC3)cc2C)cc1
• InChI: InChI=1S/C31H38N4O5/c1-5-6-18-40-31(38)34-29(32)23-11-13-26(14-12-23)33-16-7-8-25-19-22(3)27(20-21(25)2)35(17-15-28(36)39-4)30(37)24-9-10-24/h11-14,19-20,24,33H,5-6,9-10,15-18H2,1-4H3,(H2,32,34,38)
• InChIKey: ZJIXXOQNFLIQEL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate?

The IUPAC name of methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate (CID 57135617) is methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate.

What is the SMILES notation for methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate?

The canonical SMILES for methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate is CCCCOC(=O)N=C(N)c1ccc(NCC#Cc2cc(C)c(N(CCC(=O)OC)C(=O)C3CC3)cc2C)cc1.

What is the InChIKey of methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate?

The InChIKey is ZJIXXOQNFLIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-5-6-18-40-31(38)34-29(32)23-11-13-26(14-12-23)33-16-7-8-25-19-22(3)27(20-21(25)2)35(17-15-28(36)39-4)30(37)24-9-10-24/h11-14,19-20,24,33H,5-6,9-10,15-18H2,1-4H3,(H2,32,34,38).

What are the key properties of methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate?

methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate has a molecular weight of 546.67 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate is sourced from PubChem (CID 57135617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).