(2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C29H33N5O4S — CID 163225638

About (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 163225638) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 163225638
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC(C)(C)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C29H33N5O4S/c1-18(24-13-20(16-39-24)26(30)31)33-28(37)23-14-29(2,3)17-34(23)25(35)15-32-27(36)19-9-11-22(12-10-19)38-21-7-5-4-6-8-21/h4-13,16,18,23H,14-15,17H2,1-3H3,(H3,30,31)(H,32,36)(H,33,37)/t18-,23+/m1/s1
• InChIKey: JRFWZPSFRVRLGM-JPYJTQIMSA-N
• XLogP: 4.06
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.06
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)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 163225638) is (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC(C)(C)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is JRFWZPSFRVRLGM-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-18(24-13-20(16-39-24)26(30)31)33-28(37)23-14-29(2,3)17-34(23)25(35)15-32-27(36)19-9-11-22(12-10-19)38-21-7-5-4-6-8-21/h4-13,16,18,23H,14-15,17H2,1-3H3,(H3,30,31)(H,32,36)(H,33,37)/t18-,23+/m1/s1.

What are the key properties of (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163225638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).