(4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide

C27H36ClN5O3S — CID 143722402

About (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide

(4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 143722402) has the molecular formula C27H36ClN5O3S and a molecular weight of 546.14 g/mol. Its IUPAC name is (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 143722402
• Molecular Formula: C27H36ClN5O3S
• Molecular Weight: 546.14 g/mol
• Exact Mass: 545.22
• IUPAC Name: (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)CCCC2CCNCC2)s1
• InChI: InChI=1S/C27H36ClN5O3S/c28-20-6-4-19(5-7-20)17-36-21-14-23(27(35)32-15-22-8-9-24(37-22)26(29)30)33(16-21)25(34)3-1-2-18-10-12-31-13-11-18/h4-9,18,21,23,31H,1-3,10-17H2,(H3,29,30)(H,32,35)/t21-,23?/m1/s1
• InChIKey: YQHSBQNGRJKOJU-FKHAVUOCSA-N
• XLogP: 3.66
• TPSA: 120.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.14
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide (CID 143722402) is (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)CCCC2CCNCC2)s1.

What is the InChIKey of (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide?

The InChIKey is YQHSBQNGRJKOJU-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H36ClN5O3S/c28-20-6-4-19(5-7-20)17-36-21-14-23(27(35)32-15-22-8-9-24(37-22)26(29)30)33(16-21)25(34)3-1-2-18-10-12-31-13-11-18/h4-9,18,21,23,31H,1-3,10-17H2,(H3,29,30)(H,32,35)/t21-,23?/m1/s1.

What are the key properties of (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide?

(4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 546.14 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-(4-piperidin-4-ylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).