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

C30H31F2N5O4S — CID 169199235

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

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 169199235) has the molecular formula C30H31F2N5O4S and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 169199235
• Molecular Formula: C30H31F2N5O4S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC(COC)CN2C(=O)CNC(=O)c2ccc3c(c2)C(F)(F)c2ccccc2-3)c1
• InChI: InChI=1S/C30H31F2N5O4S/c1-16(25-11-19(15-42-25)27(33)34)36-29(40)24-9-17(14-41-2)13-37(24)26(38)12-35-28(39)18-7-8-21-20-5-3-4-6-22(20)30(31,32)23(21)10-18/h3-8,10-11,15-17,24H,9,12-14H2,1-2H3,(H3,33,34)(H,35,39)(H,36,40)/t16-,17?,24?/m1/s1
• InChIKey: QXKRWYWMSVJWRU-DQNLNSHTSA-N
• XLogP: 3.62
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 169199235) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC(COC)CN2C(=O)CNC(=O)c2ccc3c(c2)C(F)(F)c2ccccc2-3)c1.

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

The InChIKey is QXKRWYWMSVJWRU-DQNLNSHTSA-N. The full InChI is InChI=1S/C30H31F2N5O4S/c1-16(25-11-19(15-42-25)27(33)34)36-29(40)24-9-17(14-41-2)13-37(24)26(38)12-35-28(39)18-7-8-21-20-5-3-4-6-22(20)30(31,32)23(21)10-18/h3-8,10-11,15-17,24H,9,12-14H2,1-2H3,(H3,33,34)(H,35,39)(H,36,40)/t16-,17?,24?/m1/s1.

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

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 169199235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).