N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C34H36Cl2N6O5S — CID 18785990

About N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18785990) has the molecular formula C34H36Cl2N6O5S and a molecular weight of 711.67 g/mol. Its IUPAC name is N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 18785990
• Molecular Formula: C34H36Cl2N6O5S
• Molecular Weight: 711.67 g/mol
• Exact Mass: 710.18
• IUPAC Name: N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)CCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)40-32-24(20)6-3-8-28(32)47-19-25-26(35)14-15-29(31(25)36)48(45,46)42-17-5-7-27(42)34(44)39-16-4-9-30(43)41-23-12-10-22(11-13-23)33(37)38/h3,6,8,10-15,18,27H,4-5,7,9,16-17,19H2,1-2H3,(H3,37,38)(H,39,44)(H,41,43)
• InChIKey: CCXCNZSJTZDHRV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 167.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18785990) is N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)CCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The InChIKey is CCXCNZSJTZDHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)40-32-24(20)6-3-8-28(32)47-19-25-26(35)14-15-29(31(25)36)48(45,46)42-17-5-7-27(42)34(44)39-16-4-9-30(43)41-23-12-10-22(11-13-23)33(37)38/h3,6,8,10-15,18,27H,4-5,7,9,16-17,19H2,1-2H3,(H3,37,38)(H,39,44)(H,41,43).

What are the key properties of N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 711.67 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-carbamimidoylanilino)-4-oxobutyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18785990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).