(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide

C28H30FN5O6S2 — CID 170166340

About (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 170166340) has the molecular formula C28H30FN5O6S2 and a molecular weight of 615.71 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
• PubChem CID: 170166340
• Molecular Formula: C28H30FN5O6S2
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.16
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](CO)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2cccc(-c3ccc(F)cc3)c2)c1
• InChI: InChI=1S/C28H30FN5O6S2/c1-42(39,40)21-11-23(28(38)33-22(14-35)24-10-19(15-41-24)26(30)31)34(13-21)25(36)12-32-27(37)18-4-2-3-17(9-18)16-5-7-20(29)8-6-16/h2-10,15,21-23,35H,11-14H2,1H3,(H3,30,31)(H,32,37)(H,33,38)/t21-,22-,23+/m1/s1
• InChIKey: PKQOLLITHAUHRE-ZLNRFVROSA-N
• XLogP: 1.43
• TPSA: 182.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	1.43
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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide (CID 170166340) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](CO)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2cccc(-c3ccc(F)cc3)c2)c1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The InChIKey is PKQOLLITHAUHRE-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H30FN5O6S2/c1-42(39,40)21-11-23(28(38)33-22(14-35)24-10-19(15-41-24)26(30)31)34(13-21)25(36)12-32-27(37)18-4-2-3-17(9-18)16-5-7-20(29)8-6-16/h2-10,15,21-23,35H,11-14H2,1H3,(H3,30,31)(H,32,37)(H,33,38)/t21-,22-,23+/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 615.71 g/mol, XLogP of 1.43, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170166340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).