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

C30H31F2N5O4S — CID 169197735

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

(2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 169197735) has the molecular formula C30H31F2N5O4S and a molecular weight of 595.67 g/mol. Its IUPAC name is (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 169197735
• Molecular Formula: C30H31F2N5O4S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.21
• IUPAC Name: (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@H](COC)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)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)18-7-8-23-21(10-18)20-5-3-4-6-22(20)30(23,31)32/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: NTBAWKLNEDAETE-KCYKTTMJSA-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 (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 169197735) is (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is NTBAWKLNEDAETE-KCYKTTMJSA-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)18-7-8-23-21(10-18)20-5-3-4-6-22(20)30(23,31)32/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 (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide?

(2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-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 (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 169197735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).