2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid

C29H30N4O5 — CID 57016650

About 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 57016650) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid
• PubChem CID: 57016650
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3c3cccc(C(=O)N(C)C)c3)cc2)cc1
• InChI: InChI=1S/C29H30N4O5/c1-32(2)28(36)21-4-3-5-23(14-21)33-24(15-22(29(33)37)16-26(34)35)17-38-25-12-10-19(11-13-25)18-6-8-20(9-7-18)27(30)31/h3-14,22,24H,15-17H2,1-2H3,(H3,30,31)(H,34,35)/t22-,24-/m0/s1
• InChIKey: UTHSGHBHOICESR-UPVQGACJSA-N
• XLogP: 3.61
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 57016650) is 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3c3cccc(C(=O)N(C)C)c3)cc2)cc1.

What is the InChIKey of 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid?

The InChIKey is UTHSGHBHOICESR-UPVQGACJSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-32(2)28(36)21-4-3-5-23(14-21)33-24(15-22(29(33)37)16-26(34)35)17-38-25-12-10-19(11-13-25)18-6-8-20(9-7-18)27(30)31/h3-14,22,24H,15-17H2,1-2H3,(H3,30,31)(H,34,35)/t22-,24-/m0/s1.

What are the key properties of 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid?

2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 514.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57016650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).