N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide

C25H31F2N5O4S — CID 163226178

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide

N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 163226178) has the molecular formula C25H31F2N5O4S and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 163226178
• Molecular Formula: C25H31F2N5O4S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)C2CC(CC(F)F)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1
• InChI: InChI=1S/C25H31F2N5O4S/c26-21(27)10-16-9-20(25(35)31-12-19-11-17(15-37-19)24(28)29)32(14-16)23(34)13-30-22(33)7-4-8-36-18-5-2-1-3-6-18/h1-3,5-6,11,15-16,20-21H,4,7-10,12-14H2,(H3,28,29)(H,30,33)(H,31,35)
• InChIKey: HCUHHOGDPYZRQE-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide (CID 163226178) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CC(CC(F)F)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is HCUHHOGDPYZRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4S/c26-21(27)10-16-9-20(25(35)31-12-19-11-17(15-37-19)24(28)29)32(14-16)23(34)13-30-22(33)7-4-8-36-18-5-2-1-3-6-18/h1-3,5-6,11,15-16,20-21H,4,7-10,12-14H2,(H3,28,29)(H,30,33)(H,31,35).

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 2.50, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163226178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).