N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide

C27H29FN6O6S2 — CID 169198636

About N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide

N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (PubChem CID 169198636) has the molecular formula C27H29FN6O6S2 and a molecular weight of 616.70 g/mol. Its IUPAC name is N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
• PubChem CID: 169198636
• Molecular Formula: C27H29FN6O6S2
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.16
• IUPAC Name: N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-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)c2ncc(-c3ccccc3)cc2F)c1
• InChI: InChI=1S/C27H29FN6O6S2/c1-42(39,40)18-9-21(26(37)33-20(13-35)22-8-17(14-41-22)25(29)30)34(12-18)23(36)11-32-27(38)24-19(28)7-16(10-31-24)15-5-3-2-4-6-15/h2-8,10,14,18,20-21,35H,9,11-13H2,1H3,(H3,29,30)(H,32,38)(H,33,37)/t18-,20-,21+/m1/s1
• InChIKey: DVCAFNDXIKZLPM-NRSPTQNISA-N
• XLogP: 0.83
• TPSA: 195.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?

The IUPAC name of N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (CID 169198636) is N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?

The canonical SMILES for N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-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)c2ncc(-c3ccccc3)cc2F)c1.

What is the InChIKey of N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?

The InChIKey is DVCAFNDXIKZLPM-NRSPTQNISA-N. The full InChI is InChI=1S/C27H29FN6O6S2/c1-42(39,40)18-9-21(26(37)33-20(13-35)22-8-17(14-41-22)25(29)30)34(12-18)23(36)11-32-27(38)24-19(28)7-16(10-31-24)15-5-3-2-4-6-15/h2-8,10,14,18,20-21,35H,9,11-13H2,1H3,(H3,29,30)(H,32,38)(H,33,37)/t18-,20-,21+/m1/s1.

What are the key properties of N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?

N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide has a molecular weight of 616.70 g/mol, XLogP of 0.83, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide is sourced from PubChem (CID 169198636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).