(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide

C33H32FN5O4S — CID 169199035

About (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 169199035) has the molecular formula C33H32FN5O4S and a molecular weight of 613.72 g/mol. Its IUPAC name is (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 169199035
• Molecular Formula: C33H32FN5O4S
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.22
• IUPAC Name: (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccccc3C)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C33H32FN5O4S/c1-20-4-2-3-5-28(20)22-15-29(33(42)37-16-27-14-23(19-44-27)31(35)36)39(18-22)30(40)17-38-32(41)21-6-10-25(11-7-21)43-26-12-8-24(34)9-13-26/h2-14,19,22,29H,15-18H2,1H3,(H3,35,36)(H,37,42)(H,38,41)/t22-,29-/m0/s1
• InChIKey: YIQGYVWCWCMPJA-ZTOMLWHTSA-N
• XLogP: 4.70
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	4.70
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,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide (CID 169199035) is (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccccc3C)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1.

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

The InChIKey is YIQGYVWCWCMPJA-ZTOMLWHTSA-N. The full InChI is InChI=1S/C33H32FN5O4S/c1-20-4-2-3-5-28(20)22-15-29(33(42)37-16-27-14-23(19-44-27)31(35)36)39(18-22)30(40)17-38-32(41)21-6-10-25(11-7-21)43-26-12-8-24(34)9-13-26/h2-14,19,22,29H,15-18H2,1H3,(H3,35,36)(H,37,42)(H,38,41)/t22-,29-/m0/s1.

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

(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 613.72 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 169199035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).