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

C28H37ClN6O5S2 — CID 143722414

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

(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143722414) has the molecular formula C28H37ClN6O5S2 and a molecular weight of 637.23 g/mol. Its IUPAC name is (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143722414
• Molecular Formula: C28H37ClN6O5S2
• Molecular Weight: 637.23 g/mol
• Exact Mass: 636.20
• IUPAC Name: (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)C2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CC=C2CCNCC2)NS(C)(=O)=O)c1
• InChI: InChI=1S/C28H37ClN6O5S2/c1-42(38,39)34-24(7-4-18-8-10-32-11-9-18)28(37)35-15-22(40-16-19-2-5-21(29)6-3-19)13-25(35)27(36)33-14-23-12-20(17-41-23)26(30)31/h2-6,12,17,22,24-25,32,34H,7-11,13-16H2,1H3,(H3,30,31)(H,33,36)/t22-,24-,25?/m1/s1
• InChIKey: DTCCIQGNWJGZFC-FHLAJEGSSA-N
• XLogP: 2.11
• TPSA: 166.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.23
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide (CID 143722414) is (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CC=C2CCNCC2)NS(C)(=O)=O)c1.

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

The InChIKey is DTCCIQGNWJGZFC-FHLAJEGSSA-N. The full InChI is InChI=1S/C28H37ClN6O5S2/c1-42(38,39)34-24(7-4-18-8-10-32-11-9-18)28(37)35-15-22(40-16-19-2-5-21(29)6-3-19)13-25(35)27(36)33-14-23-12-20(17-41-23)26(30)31/h2-6,12,17,22,24-25,32,34H,7-11,13-16H2,1H3,(H3,30,31)(H,33,36)/t22-,24-,25?/m1/s1.

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

(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 637.23 g/mol, XLogP of 2.11, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylidenebutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).