2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate

C26H41ClN3O9P — CID 123545152

About 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate

2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate (PubChem CID 123545152) has the molecular formula C26H41ClN3O9P and a molecular weight of 606.05 g/mol. Its IUPAC name is 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate.

Molecular Properties

• Compound Name: 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate
• PubChem CID: 123545152
• Molecular Formula: C26H41ClN3O9P
• Molecular Weight: 606.05 g/mol
• Exact Mass: 605.23
• IUPAC Name: 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate
• SMILES: CC(COC(=O)OC(C)(C)NC(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C)OP(=O)(O)O
• InChI: InChI=1S/C26H41ClN3O9P/c1-16(2)21(22(31)30-13-12-20(25(4,5)15-30)18-8-10-19(27)11-9-18)28-23(32)29-26(6,7)38-24(33)37-14-17(3)39-40(34,35)36/h8-11,16-17,20-21H,12-15H2,1-7H3,(H2,28,29,32)(H2,34,35,36)
• InChIKey: SAYFIWNEACYEGF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 163.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.05
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate?

The IUPAC name of 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate (CID 123545152) is 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate.

What is the SMILES notation for 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate?

The canonical SMILES for 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate is CC(COC(=O)OC(C)(C)NC(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C)OP(=O)(O)O.

What is the InChIKey of 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate?

The InChIKey is SAYFIWNEACYEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN3O9P/c1-16(2)21(22(31)30-13-12-20(25(4,5)15-30)18-8-10-19(27)11-9-18)28-23(32)29-26(6,7)38-24(33)37-14-17(3)39-40(34,35)36/h8-11,16-17,20-21H,12-15H2,1-7H3,(H2,28,29,32)(H2,34,35,36).

What are the key properties of 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate?

2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate has a molecular weight of 606.05 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate is sourced from PubChem (CID 123545152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).