3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid

C26H40ClN3O7S — CID 118214398

About 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid

3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid (PubChem CID 118214398) has the molecular formula C26H40ClN3O7S and a molecular weight of 574.14 g/mol. Its IUPAC name is 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid
• PubChem CID: 118214398
• Molecular Formula: C26H40ClN3O7S
• Molecular Weight: 574.14 g/mol
• Exact Mass: 573.23
• IUPAC Name: 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid
• SMILES: CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)CCS(=O)(=O)O)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C26H40ClN3O7S/c1-17(2)22(29-24(33)28-15-26(5,6)37-21(31)12-14-38(34,35)36)23(32)30-13-11-20(25(3,4)16-30)18-7-9-19(27)10-8-18/h7-10,17,20,22H,11-16H2,1-6H3,(H2,28,29,33)(H,34,35,36)/t20?,22-/m1/s1
• InChIKey: ZXZSWFUKPTYTMR-LWMIZPGFSA-N
• XLogP: 3.61
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.14
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid?

The IUPAC name of 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid (CID 118214398) is 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid?

The canonical SMILES for 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid is CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)CCS(=O)(=O)O)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid?

The InChIKey is ZXZSWFUKPTYTMR-LWMIZPGFSA-N. The full InChI is InChI=1S/C26H40ClN3O7S/c1-17(2)22(29-24(33)28-15-26(5,6)37-21(31)12-14-38(34,35)36)23(32)30-13-11-20(25(3,4)16-30)18-7-9-19(27)10-8-18/h7-10,17,20,22H,11-16H2,1-6H3,(H2,28,29,33)(H,34,35,36)/t20?,22-/m1/s1.

What are the key properties of 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid?

3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid has a molecular weight of 574.14 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 118214398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).