(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide

C29H31F2N5O3S2 — CID 169198994

About (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide (PubChem CID 169198994) has the molecular formula C29H31F2N5O3S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide
• PubChem CID: 169198994
• Molecular Formula: C29H31F2N5O3S2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.18
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](SC)CN2C(=O)CNC(=O)c2ccc(C(F)(F)c3ccccc3)cc2)c1
• InChI: InChI=1S/C29H31F2N5O3S2/c1-17(24-12-19(16-41-24)26(32)33)35-28(39)23-13-22(40-2)15-36(23)25(37)14-34-27(38)18-8-10-21(11-9-18)29(30,31)20-6-4-3-5-7-20/h3-12,16-17,22-23H,13-15H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t17-,22-,23+/m1/s1
• InChIKey: ZNLQOXSLGJZZMT-ZQMYSKGWSA-N
• XLogP: 4.11
• TPSA: 128.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	4.11
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 (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide (CID 169198994) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](SC)CN2C(=O)CNC(=O)c2ccc(C(F)(F)c3ccccc3)cc2)c1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide?

The InChIKey is ZNLQOXSLGJZZMT-ZQMYSKGWSA-N. The full InChI is InChI=1S/C29H31F2N5O3S2/c1-17(24-12-19(16-41-24)26(32)33)35-28(39)23-13-22(40-2)15-36(23)25(37)14-34-27(38)18-8-10-21(11-9-18)29(30,31)20-6-4-3-5-7-20/h3-12,16-17,22-23H,13-15H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t17-,22-,23+/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-[difluoro(phenyl)methyl]benzoyl]amino]acetyl]-4-methylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169198994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).