(2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

C30H32FN5O5S — CID 163225416

About (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 163225416) has the molecular formula C30H32FN5O5S and a molecular weight of 593.68 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 163225416
• Molecular Formula: C30H32FN5O5S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C30H32FN5O5S/c1-18(24-12-22(15-42-24)27(32)33)35-29(40)23-13-30(31,17-41-2)16-36(23)25(37)14-34-28(39)21-10-8-20(9-11-21)26(38)19-6-4-3-5-7-19/h3-12,15,18,23H,13-14,16-17H2,1-2H3,(H3,32,33)(H,34,39)(H,35,40)/t18-,23+,30-/m1/s1
• InChIKey: BBDRIALFVPFUBZ-XXKRRWLPSA-N
• XLogP: 2.83
• TPSA: 154.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 163225416) is (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1.

What is the InChIKey of (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The InChIKey is BBDRIALFVPFUBZ-XXKRRWLPSA-N. The full InChI is InChI=1S/C30H32FN5O5S/c1-18(24-12-22(15-42-24)27(32)33)35-29(40)23-13-30(31,17-41-2)16-36(23)25(37)14-34-28(39)21-10-8-20(9-11-21)26(38)19-6-4-3-5-7-19/h3-12,15,18,23H,13-14,16-17H2,1-2H3,(H3,32,33)(H,34,39)(H,35,40)/t18-,23+,30-/m1/s1.

What are the key properties of (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 2.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163225416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).