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

C31H31F3N8O4S — CID 169198892

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

(2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 169198892) has the molecular formula C31H31F3N8O4S and a molecular weight of 668.70 g/mol. Its IUPAC name is (2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 169198892
• Molecular Formula: C31H31F3N8O4S
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.21
• IUPAC Name: (2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COCCN=[N+]=[N-])CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
• InChI: InChI=1S/C31H31F3N8O4S/c1-17(25-11-19(14-47-25)27(35)36)40-29(45)24-12-30(32,16-46-9-8-39-41-37)15-42(24)26(43)13-38-28(44)18-6-7-23-21(10-18)20-4-2-3-5-22(20)31(23,33)34/h2-7,10-11,14,17,24H,8-9,12-13,15-16H2,1H3,(H3,35,36)(H,38,44)(H,40,45)/t17-,24+,30-/m1/s1
• InChIKey: CVUFLNRYQRZHME-VRKZSPICSA-N
• XLogP: 4.40
• TPSA: 186.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 169198892) is (2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide.

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

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

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

The InChIKey is CVUFLNRYQRZHME-VRKZSPICSA-N. The full InChI is InChI=1S/C31H31F3N8O4S/c1-17(25-11-19(14-47-25)27(35)36)40-29(45)24-12-30(32,16-46-9-8-39-41-37)15-42(24)26(43)13-38-28(44)18-6-7-23-21(10-18)20-4-2-3-5-22(20)31(23,33)34/h2-7,10-11,14,17,24H,8-9,12-13,15-16H2,1H3,(H3,35,36)(H,38,44)(H,40,45)/t17-,24+,30-/m1/s1.

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

(2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 668.70 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 169198892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).