methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate

C30H33N3O5 — CID 70045261

About methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate (PubChem CID 70045261) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate
• PubChem CID: 70045261
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](C(O)C(=O)OC)C(=O)N3CCCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C30H33N3O5/c1-37-30(36)27(34)26-18-24(33(29(26)35)17-5-8-20-6-3-2-4-7-20)19-38-25-15-13-22(14-16-25)21-9-11-23(12-10-21)28(31)32/h2-4,6-7,9-16,24,26-27,34H,5,8,17-19H2,1H3,(H3,31,32)/t24-,26-,27?/m0/s1
• InChIKey: GXTSPIRIQQDJEG-OGUPFJCYSA-N
• XLogP: 3.40
• TPSA: 125.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
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 methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate?

The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate (CID 70045261) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate?

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

What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate?

The InChIKey is GXTSPIRIQQDJEG-OGUPFJCYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-37-30(36)27(34)26-18-24(33(29(26)35)17-5-8-20-6-3-2-4-7-20)19-38-25-15-13-22(14-16-25)21-9-11-23(12-10-21)28(31)32/h2-4,6-7,9-16,24,26-27,34H,5,8,17-19H2,1H3,(H3,31,32)/t24-,26-,27?/m0/s1.

What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate?

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate has a molecular weight of 515.61 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 70045261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).