methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate

C36H32N6O7S — CID 10009872

About methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10009872) has the molecular formula C36H32N6O7S and a molecular weight of 692.75 g/mol. Its IUPAC name is methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 10009872
• Molecular Formula: C36H32N6O7S
• Molecular Weight: 692.75 g/mol
• Exact Mass: 692.21
• IUPAC Name: methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)C(CCSC)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)cc2)o1
• InChI: InChI=1S/C36H32N6O7S/c1-48-36(45)31(17-18-50-2)39-34(43)33-16-15-32(49-33)26-7-11-28(12-8-26)41(35(44)27-9-13-29(14-10-27)42(46)47)22-30-20-38-23-40(30)21-25-5-3-24(19-37)4-6-25/h3-16,20,23,31H,17-18,21-22H2,1-2H3,(H,39,43)
• InChIKey: RJIYRQFZWDBAAW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 173.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.75
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate (CID 10009872) is methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)cc2)o1.

What is the InChIKey of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is RJIYRQFZWDBAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O7S/c1-48-36(45)31(17-18-50-2)39-34(43)33-16-15-32(49-33)26-7-11-28(12-8-26)41(35(44)27-9-13-29(14-10-27)42(46)47)22-30-20-38-23-40(30)21-25-5-3-24(19-37)4-6-25/h3-16,20,23,31H,17-18,21-22H2,1-2H3,(H,39,43).

What are the key properties of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?

methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 692.75 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-nitrobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10009872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).