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

C26H40ClN3O8S — CID 88954910

IUPAC3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid
SMILESCC(C)C(NC(=O)NCC(C)(C)OC(=O)CCS(=O)(=O)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C26H40ClN3O8S/c1-17(2)21(29-23(33)28-15-25(5,6)38-20(31)11-14-39(35,36)37)22(32)30-13-12-26(34,24(3,4)16-30)18-7-9-19(27)10-8-18/h7-10,17,21,34H,11-16H2,1-6H3,(H2,28,29,33)(H,35,36,37)/t21?,26-/m0/s1
InChIKeyHSAVIANJBUOASS-UQTORGHUSA-N
MW590.14 g/mol
LogP2.71
Rot. Bonds10

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

3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid (PubChem CID 88954910) has the molecular formula C26H40ClN3O8S and a molecular weight of 590.14 g/mol. Its IUPAC name is 3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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 Name3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid
PubChem CID88954910
Molecular FormulaC26H40ClN3O8S
Molecular Weight590.14 g/mol
Exact Mass589.22
IUPAC Name3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid
SMILESCC(C)C(NC(=O)NCC(C)(C)OC(=O)CCS(=O)(=O)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C26H40ClN3O8S/c1-17(2)21(29-23(33)28-15-25(5,6)38-20(31)11-14-39(35,36)37)22(32)30-13-12-26(34,24(3,4)16-30)18-7-9-19(27)10-8-18/h7-10,17,21,34H,11-16H2,1-6H3,(H2,28,29,33)(H,35,36,37)/t21?,26-/m0/s1
InChIKeyHSAVIANJBUOASS-UQTORGHUSA-N
XLogP2.71
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.14
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid (CID 88954910) is 3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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(NC(=O)NCC(C)(C)OC(=O)CCS(=O)(=O)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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 HSAVIANJBUOASS-UQTORGHUSA-N. The full InChI is InChI=1S/C26H40ClN3O8S/c1-17(2)21(29-23(33)28-15-25(5,6)38-20(31)11-14-39(35,36)37)22(32)30-13-12-26(34,24(3,4)16-30)18-7-9-19(27)10-8-18/h7-10,17,21,34H,11-16H2,1-6H3,(H2,28,29,33)(H,35,36,37)/t21?,26-/m0/s1.
What are the key properties of 3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid?
3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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 590.14 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-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 88954910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).