(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide

C31H35N5O5S2 — CID 169197956

About (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 169197956) has the molecular formula C31H35N5O5S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
• PubChem CID: 169197956
• Molecular Formula: C31H35N5O5S2
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.21
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(C)C)c1
• InChI: InChI=1S/C31H35N5O5S2/c1-17(26-12-19(16-42-26)28(32)33)35-30(39)25-13-20(43(4,40)41)15-36(25)27(37)14-34-29(38)18-9-10-24-22(11-18)21-7-5-6-8-23(21)31(24,2)3/h5-12,16-17,20,25H,13-15H2,1-4H3,(H3,32,33)(H,34,38)(H,35,39)/t17-,20-,25+/m1/s1
• InChIKey: MUDXTOXUZAZXMR-CVBYOTHMSA-N
• XLogP: 2.96
• TPSA: 162.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	2.96
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)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide (CID 169197956) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(C)C)c1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The InChIKey is MUDXTOXUZAZXMR-CVBYOTHMSA-N. The full InChI is InChI=1S/C31H35N5O5S2/c1-17(26-12-19(16-42-26)28(32)33)35-30(39)25-13-20(43(4,40)41)15-36(25)27(37)14-34-29(38)18-9-10-24-22(11-18)21-7-5-6-8-23(21)31(24,2)3/h5-12,16-17,20,25H,13-15H2,1-4H3,(H3,32,33)(H,34,38)(H,35,39)/t17-,20-,25+/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 621.79 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169197956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).