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

C27H25F2N5O3S — CID 170297801

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

(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 170297801) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 170297801
• Molecular Formula: C27H25F2N5O3S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccc3c(c2)C(F)(F)c2ccccc2-3)c1
• InChI: InChI=1S/C27H25F2N5O3S/c28-27(29)20-5-2-1-4-18(20)19-8-7-15(11-21(19)27)25(36)33-13-23(35)34-9-3-6-22(34)26(37)32-12-17-10-16(14-38-17)24(30)31/h1-2,4-5,7-8,10-11,14,22H,3,6,9,12-13H2,(H3,30,31)(H,32,37)(H,33,36)/t22-/m0/s1
• InChIKey: MTZPAVIVCHBBJS-QFIPXVFZSA-N
• XLogP: 3.19
• TPSA: 128.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	3.19
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)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 170297801) is (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccc3c(c2)C(F)(F)c2ccccc2-3)c1.

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

The InChIKey is MTZPAVIVCHBBJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c28-27(29)20-5-2-1-4-18(20)19-8-7-15(11-21(19)27)25(36)33-13-23(35)34-9-3-6-22(34)26(37)32-12-17-10-16(14-38-17)24(30)31/h1-2,4-5,7-8,10-11,14,22H,3,6,9,12-13H2,(H3,30,31)(H,32,37)(H,33,36)/t22-/m0/s1.

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

(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170297801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).