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

C34H31F2N5O3S — CID 170164894

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

(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 170164894) has the molecular formula C34H31F2N5O3S and a molecular weight of 627.72 g/mol. Its IUPAC name is (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 170164894
• Molecular Formula: C34H31F2N5O3S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.21
• IUPAC Name: (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
• InChI: InChI=1S/C34H31F2N5O3S/c1-19(29-15-23(18-45-29)31(37)38)40-33(44)28-14-22(20-7-3-2-4-8-20)17-41(28)30(42)16-39-32(43)21-11-12-27-25(13-21)24-9-5-6-10-26(24)34(27,35)36/h2-13,15,18-19,22,28H,14,16-17H2,1H3,(H3,37,38)(H,39,43)(H,40,44)/t19?,22-,28+/m1/s1
• InChIKey: VHZSDWPJQVOTDW-DYBMBNNRSA-N
• XLogP: 5.14
• 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	627.72
LogP ≤ 5	5.14
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,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide (CID 170164894) is (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.

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

The InChIKey is VHZSDWPJQVOTDW-DYBMBNNRSA-N. The full InChI is InChI=1S/C34H31F2N5O3S/c1-19(29-15-23(18-45-29)31(37)38)40-33(44)28-14-22(20-7-3-2-4-8-20)17-41(28)30(42)16-39-32(43)21-11-12-27-25(13-21)24-9-5-6-10-26(24)34(27,35)36/h2-13,15,18-19,22,28H,14,16-17H2,1H3,(H3,37,38)(H,39,43)(H,40,44)/t19?,22-,28+/m1/s1.

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

(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 627.72 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170164894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).