dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate

C38H49ClN3O7P — CID 163599825

About dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate

dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate (PubChem CID 163599825) has the molecular formula C38H49ClN3O7P and a molecular weight of 726.25 g/mol. Its IUPAC name is dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate
• PubChem CID: 163599825
• Molecular Formula: C38H49ClN3O7P
• Molecular Weight: 726.25 g/mol
• Exact Mass: 725.30
• IUPAC Name: dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate
• SMILES: CC1C(C)C1(NC(=O)NCC(C)(C)OP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C38H49ClN3O7P/c1-27-28(2)38(27,33(43)42-22-21-37(45,35(3,4)26-42)31-17-19-32(39)20-18-31)41-34(44)40-25-36(5,6)49-50(46,47-23-29-13-9-7-10-14-29)48-24-30-15-11-8-12-16-30/h7-20,27-28,45H,21-26H2,1-6H3,(H2,40,41,44)/t27?,28?,37-,38?/m0/s1
• InChIKey: GWQZCMFUMDFEMJ-GGDUUVFYSA-N
• XLogP: 7.45
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.25
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate?

The IUPAC name of dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate (CID 163599825) is dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate.

What is the SMILES notation for dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate?

The canonical SMILES for dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate is CC1C(C)C1(NC(=O)NCC(C)(C)OP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate?

The InChIKey is GWQZCMFUMDFEMJ-GGDUUVFYSA-N. The full InChI is InChI=1S/C38H49ClN3O7P/c1-27-28(2)38(27,33(43)42-22-21-37(45,35(3,4)26-42)31-17-19-32(39)20-18-31)41-34(44)40-25-36(5,6)49-50(46,47-23-29-13-9-7-10-14-29)48-24-30-15-11-8-12-16-30/h7-20,27-28,45H,21-26H2,1-6H3,(H2,40,41,44)/t27?,28?,37-,38?/m0/s1.

What are the key properties of dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate?

dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate has a molecular weight of 726.25 g/mol, XLogP of 7.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate is sourced from PubChem (CID 163599825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).