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

C30H32F4N6O4S — CID 170292584

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

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 170292584) has the molecular formula C30H32F4N6O4S and a molecular weight of 648.68 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 170292584
• Molecular Formula: C30H32F4N6O4S
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.21
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]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(Nc3ccc(C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C30H32F4N6O4S/c1-17(24-11-19(14-45-24)26(35)36)38-28(43)23-12-29(31,16-44-2)15-40(23)25(41)13-37-27(42)18-3-7-21(8-4-18)39-22-9-5-20(6-10-22)30(32,33)34/h3-11,14,17,23,39H,12-13,15-16H2,1-2H3,(H3,35,36)(H,37,42)(H,38,43)/t17-,23+,29-/m1/s1
• InChIKey: RRGPXVZTEOPELJ-YOWCZWOYSA-N
• XLogP: 4.36
• TPSA: 149.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
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]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 170292584) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]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(Nc3ccc(C(F)(F)F)cc3)cc2)c1.

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

The InChIKey is RRGPXVZTEOPELJ-YOWCZWOYSA-N. The full InChI is InChI=1S/C30H32F4N6O4S/c1-17(24-11-19(14-45-24)26(35)36)38-28(43)23-12-29(31,16-44-2)15-40(23)25(41)13-37-27(42)18-3-7-21(8-4-18)39-22-9-5-20(6-10-22)30(32,33)34/h3-11,14,17,23,39H,12-13,15-16H2,1-2H3,(H3,35,36)(H,37,42)(H,38,43)/t17-,23+,29-/m1/s1.

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

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 648.68 g/mol, XLogP of 4.36, 11 rotatable bonds, 5 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]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170292584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).