(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

C29H27F4N5O3S — CID 170165194

About (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 170165194) has the molecular formula C29H27F4N5O3S and a molecular weight of 601.63 g/mol. Its IUPAC name is (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
• PubChem CID: 170165194
• Molecular Formula: C29H27F4N5O3S
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.18
• IUPAC Name: (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(C(C)NC(=O)[C@@H]2C[C@](F)(CF)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)s1
• InChI: InChI=1S/C29H27F4N5O3S/c1-15(22-8-9-23(42-22)25(34)35)37-27(41)21-11-28(31,13-30)14-38(21)24(39)12-36-26(40)16-6-7-20-18(10-16)17-4-2-3-5-19(17)29(20,32)33/h2-10,15,21H,11-14H2,1H3,(H3,34,35)(H,36,40)(H,37,41)/t15?,21-,28-/m0/s1
• InChIKey: ULZLVHLHOKSXNF-WOJMWTHNSA-N
• XLogP: 4.04
• TPSA: 128.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	4.04
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-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (CID 170165194) is (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(C(C)NC(=O)[C@@H]2C[C@](F)(CF)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)s1.

What is the InChIKey of (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The InChIKey is ULZLVHLHOKSXNF-WOJMWTHNSA-N. The full InChI is InChI=1S/C29H27F4N5O3S/c1-15(22-8-9-23(42-22)25(34)35)37-27(41)21-11-28(31,13-30)14-38(21)24(39)12-36-26(40)16-6-7-20-18(10-16)17-4-2-3-5-19(17)29(20,32)33/h2-10,15,21H,11-14H2,1H3,(H3,34,35)(H,36,40)(H,37,41)/t15?,21-,28-/m0/s1.

What are the key properties of (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 601.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170165194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).