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

C32H37N5O4S — CID 169199012

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

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 169199012) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 169199012
• Molecular Formula: C32H37N5O4S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.26
• IUPAC Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-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)-c2ccccc2C3(C)C)c1
• InChI: InChI=1S/C32H37N5O4S/c1-18(27-13-21(17-42-27)29(33)34)36-31(40)26-11-19(16-41-4)15-37(26)28(38)14-35-30(39)20-9-10-25-23(12-20)22-7-5-6-8-24(22)32(25,2)3/h5-10,12-13,17-19,26H,11,14-16H2,1-4H3,(H3,33,34)(H,35,39)(H,36,40)/t18-,19?,26?/m1/s1
• InChIKey: UITBTZCAHYTBDV-GDZHNBNXSA-N
• XLogP: 3.81
• 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	587.75
LogP ≤ 5	3.81
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-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 169199012) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-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-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-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)-c2ccccc2C3(C)C)c1.

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

The InChIKey is UITBTZCAHYTBDV-GDZHNBNXSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-18(27-13-21(17-42-27)29(33)34)36-31(40)26-11-19(16-41-4)15-37(26)28(38)14-35-30(39)20-9-10-25-23(12-20)22-7-5-6-8-24(22)32(25,2)3/h5-10,12-13,17-19,26H,11,14-16H2,1-4H3,(H3,33,34)(H,35,39)(H,36,40)/t18-,19?,26?/m1/s1.

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

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 587.75 g/mol, XLogP of 3.81, 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-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 169199012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).