(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C27H29N5O4S — CID 162515463

About (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 162515463) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 162515463
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@]2(C)CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C27H29N5O4S/c1-27(26(35)31-15-22-14-19(17-37-22)24(28)29)12-5-13-32(27)23(33)16-30-25(34)18-8-10-21(11-9-18)36-20-6-3-2-4-7-20/h2-4,6-11,14,17H,5,12-13,15-16H2,1H3,(H3,28,29)(H,30,34)(H,31,35)/t27-/m0/s1
• InChIKey: LWOYNUMGHHWKDU-MHZLTWQESA-N
• XLogP: 3.25
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.25
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-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 162515463) is (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@]2(C)CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

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

The InChIKey is LWOYNUMGHHWKDU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-27(26(35)31-15-22-14-19(17-37-22)24(28)29)12-5-13-32(27)23(33)16-30-25(34)18-8-10-21(11-9-18)36-20-6-3-2-4-7-20/h2-4,6-11,14,17H,5,12-13,15-16H2,1H3,(H3,28,29)(H,30,34)(H,31,35)/t27-/m0/s1.

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

(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-methyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162515463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).