(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide

C29H42N6O5S2 — CID 59765341

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

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide (PubChem CID 59765341) has the molecular formula C29H42N6O5S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide
• PubChem CID: 59765341
• Molecular Formula: C29H42N6O5S2
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.27
• IUPAC Name: (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(C)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
• InChI: InChI=1S/C29H42N6O5S2/c1-19-3-5-21(6-4-19)18-40-22-15-25(28(36)33-16-23-8-10-26(41-23)27(30)31)35(17-22)29(37)24(34-42(2,38)39)9-7-20-11-13-32-14-12-20/h3-6,8,10,20,22,24-25,32,34H,7,9,11-18H2,1-2H3,(H3,30,31)(H,33,36)/t22-,24-,25+/m1/s1
• InChIKey: UJRKQIJCOKPGNL-GPXOXTDOSA-N
• XLogP: 1.84
• TPSA: 166.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	1.84
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'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide (CID 59765341) is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(C)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.

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

The InChIKey is UJRKQIJCOKPGNL-GPXOXTDOSA-N. The full InChI is InChI=1S/C29H42N6O5S2/c1-19-3-5-21(6-4-19)18-40-22-15-25(28(36)33-16-23-8-10-26(41-23)27(30)31)35(17-22)29(37)24(34-42(2,38)39)9-7-20-11-13-32-14-12-20/h3-6,8,10,20,22,24-25,32,34H,7,9,11-18H2,1-2H3,(H3,30,31)(H,33,36)/t22-,24-,25+/m1/s1.

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

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide has a molecular weight of 618.83 g/mol, XLogP of 1.84, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).