methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

C30H33N3O5S — CID 139800754

About methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (PubChem CID 139800754) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
• PubChem CID: 139800754
• Molecular Formula: C30H33N3O5S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.21
• IUPAC Name: methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(S(=O)(=O)[C@H]3C(C)[C@](C)(C(=O)OC)C(=O)N3CCCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C30H33N3O5S/c1-20-27(33(28(34)30(20,2)29(35)38-3)19-7-10-21-8-5-4-6-9-21)39(36,37)25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(31)32/h4-6,8-9,11-18,20,27H,7,10,19H2,1-3H3,(H3,31,32)/t20?,27-,30-/m0/s1
• InChIKey: FVLDYTHJDFVIJZ-RKVYYTSNSA-N
• XLogP: 4.03
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• 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	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (CID 139800754) is methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is [H]/N=C(\N)c1ccc(-c2ccc(S(=O)(=O)[C@H]3C(C)[C@](C)(C(=O)OC)C(=O)N3CCCc3ccccc3)cc2)cc1.

What is the InChIKey of methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

The InChIKey is FVLDYTHJDFVIJZ-RKVYYTSNSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-20-27(33(28(34)30(20,2)29(35)38-3)19-7-10-21-8-5-4-6-9-21)39(36,37)25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(31)32/h4-6,8-9,11-18,20,27H,7,10,19H2,1-3H3,(H3,31,32)/t20?,27-,30-/m0/s1.

What are the key properties of methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 139800754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).