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

C31H30F5N5O3S — CID 170300458

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

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 170300458) has the molecular formula C31H30F5N5O3S and a molecular weight of 647.67 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 170300458
• Molecular Formula: C31H30F5N5O3S
• Molecular Weight: 647.67 g/mol
• Exact Mass: 647.20
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](C)(CC(F)(F)F)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
• InChI: InChI=1S/C31H30F5N5O3S/c1-16(24-10-18(13-45-24)26(37)38)40-28(44)23-11-29(2,14-30(32,33)34)15-41(23)25(42)12-39-27(43)17-7-8-22-20(9-17)19-5-3-4-6-21(19)31(22,35)36/h3-10,13,16,23H,11-12,14-15H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t16-,23+,29-/m1/s1
• InChIKey: FBWBEGJAEIYOLM-PKQNDKPUSA-N
• XLogP: 5.32
• TPSA: 128.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 170300458) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is FBWBEGJAEIYOLM-PKQNDKPUSA-N. The full InChI is InChI=1S/C31H30F5N5O3S/c1-16(24-10-18(13-45-24)26(37)38)40-28(44)23-11-29(2,14-30(32,33)34)15-41(23)25(42)12-39-27(43)17-7-8-22-20(9-17)19-5-3-4-6-21(19)31(22,35)36/h3-10,13,16,23H,11-12,14-15H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t16-,23+,29-/m1/s1.

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

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 647.67 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170300458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).