methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C30H39N3O4 — CID 22863979

About methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22863979) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• PubChem CID: 22863979
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc(C2CCC(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H39N3O4/c1-36-28(34)19-25-18-26(33(30(25)35)17-5-8-21-6-3-2-4-7-21)20-37-27-15-13-23(14-16-27)22-9-11-24(12-10-22)29(31)32/h2-4,6-7,9-12,23,25-27H,5,8,13-20H2,1H3,(H3,31,32)/t23?,25-,26-,27?/m0/s1
• InChIKey: RRUUJEMTUMVQJD-ABAFUQQESA-N
• XLogP: 4.43
• TPSA: 105.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
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 methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22863979) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(C2CCC(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)CC2)cc1.

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

The InChIKey is RRUUJEMTUMVQJD-ABAFUQQESA-N. The full InChI is InChI=1S/C30H39N3O4/c1-36-28(34)19-25-18-26(33(30(25)35)17-5-8-21-6-3-2-4-7-21)20-37-27-15-13-23(14-16-27)22-9-11-24(12-10-22)29(31)32/h2-4,6-7,9-12,23,25-27H,5,8,13-20H2,1H3,(H3,31,32)/t23?,25-,26-,27?/m0/s1.

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

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 505.66 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).