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

C33H33N5O5S — CID 159761305

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

(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 159761305) has the molecular formula C33H33N5O5S and a molecular weight of 611.72 g/mol. Its IUPAC name is (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 159761305
• Molecular Formula: C33H33N5O5S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.22
• IUPAC Name: (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](Oc3ccccc3C)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C33H33N5O5S/c1-21-7-5-6-10-29(21)43-26-16-28(33(41)36-17-27-15-23(20-44-27)31(34)35)38(19-26)30(39)18-37-32(40)22-11-13-25(14-12-22)42-24-8-3-2-4-9-24/h2-15,20,26,28H,16-19H2,1H3,(H3,34,35)(H,36,41)(H,37,40)/t26-,28-/m0/s1
• InChIKey: NEXOGKGDVBTULD-XCZPVHLTSA-N
• XLogP: 4.23
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 159761305) is (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](Oc3ccccc3C)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

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

The InChIKey is NEXOGKGDVBTULD-XCZPVHLTSA-N. The full InChI is InChI=1S/C33H33N5O5S/c1-21-7-5-6-10-29(21)43-26-16-28(33(41)36-17-27-15-23(20-44-27)31(34)35)38(19-26)30(39)18-37-32(40)22-11-13-25(14-12-22)42-24-8-3-2-4-9-24/h2-15,20,26,28H,16-19H2,1H3,(H3,34,35)(H,36,41)(H,37,40)/t26-,28-/m0/s1.

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

(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 611.72 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159761305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).