(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide

C29H33N5O5S — CID 163225712

About (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 163225712) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 163225712
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](Oc3ccccc3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1
• InChI: InChI=1S/C29H33N5O5S/c30-28(31)20-14-24(40-19-20)16-33-29(37)25-15-23(39-22-10-5-2-6-11-22)18-34(25)27(36)17-32-26(35)12-7-13-38-21-8-3-1-4-9-21/h1-6,8-11,14,19,23,25H,7,12-13,15-18H2,(H3,30,31)(H,32,35)(H,33,37)/t23-,25+/m1/s1
• InChIKey: GQVDOMBPSGOMHU-NOZRDPDXSA-N
• XLogP: 2.67
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide (CID 163225712) is (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](Oc3ccccc3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1.

What is the InChIKey of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is GQVDOMBPSGOMHU-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H33N5O5S/c30-28(31)20-14-24(40-19-20)16-33-29(37)25-15-23(39-22-10-5-2-6-11-22)18-34(25)27(36)17-32-26(35)12-7-13-38-21-8-3-1-4-9-21/h1-6,8-11,14,19,23,25H,7,12-13,15-18H2,(H3,30,31)(H,32,35)(H,33,37)/t23-,25+/m1/s1.

What are the key properties of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163225712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).