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

C29H29F2N5O3S — CID 170293163

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

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 170293163) has the molecular formula C29H29F2N5O3S and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 170293163
• Molecular Formula: C29H29F2N5O3S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC(C)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
• InChI: InChI=1S/C29H29F2N5O3S/c1-15-9-23(28(39)35-16(2)24-11-18(14-40-24)26(32)33)36(13-15)25(37)12-34-27(38)17-7-8-22-20(10-17)19-5-3-4-6-21(19)29(22,30)31/h3-8,10-11,14-16,23H,9,12-13H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t15?,16-,23?/m1/s1
• InChIKey: JUTCFVZBIJLMAW-IOXSGPKDSA-N
• XLogP: 4.00
• TPSA: 128.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.00
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 N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide (CID 170293163) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC(C)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.

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

The InChIKey is JUTCFVZBIJLMAW-IOXSGPKDSA-N. The full InChI is InChI=1S/C29H29F2N5O3S/c1-15-9-23(28(39)35-16(2)24-11-18(14-40-24)26(32)33)36(13-15)25(37)12-34-27(38)17-7-8-22-20(10-17)19-5-3-4-6-21(19)29(22,30)31/h3-8,10-11,14-16,23H,9,12-13H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t15?,16-,23?/m1/s1.

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

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170293163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).