4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

C31H48N6O6S — CID 23577324

IUPAC4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(C(c1ccc(S(=O)(=O)N(C)CCO)cc1)c1c(C)n[nH]c1C)CC2
InChIInChI=1S/C31H48N6O6S/c1-7-8-15-37-29(40)26(28(39)20(2)3)32-30(41)31(37)13-16-36(17-14-31)27(25-21(4)33-34-22(25)5)23-9-11-24(12-10-23)44(42,43)35(6)18-19-38/h9-12,20,26-28,38-39H,7-8,13-19H2,1-6H3,(H,32,41)(H,33,34)/t26-,27?,28-/m1/s1
InChIKeyIDATVWIWJVKALI-QBYFTLAFSA-N
MW632.83 g/mol
LogP1.71
Rot. Bonds12

About 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (PubChem CID 23577324) has the molecular formula C31H48N6O6S and a molecular weight of 632.83 g/mol. Its IUPAC name is 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
PubChem CID23577324
Molecular FormulaC31H48N6O6S
Molecular Weight632.83 g/mol
Exact Mass632.34
IUPAC Name4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(C(c1ccc(S(=O)(=O)N(C)CCO)cc1)c1c(C)n[nH]c1C)CC2
InChIInChI=1S/C31H48N6O6S/c1-7-8-15-37-29(40)26(28(39)20(2)3)32-30(41)31(37)13-16-36(17-14-31)27(25-21(4)33-34-22(25)5)23-9-11-24(12-10-23)44(42,43)35(6)18-19-38/h9-12,20,26-28,38-39H,7-8,13-19H2,1-6H3,(H,32,41)(H,33,34)/t26-,27?,28-/m1/s1
InChIKeyIDATVWIWJVKALI-QBYFTLAFSA-N
XLogP1.71
TPSA159.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.83
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (CID 23577324) is 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(C(c1ccc(S(=O)(=O)N(C)CCO)cc1)c1c(C)n[nH]c1C)CC2.
What is the InChIKey of 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is IDATVWIWJVKALI-QBYFTLAFSA-N. The full InChI is InChI=1S/C31H48N6O6S/c1-7-8-15-37-29(40)26(28(39)20(2)3)32-30(41)31(37)13-16-36(17-14-31)27(25-21(4)33-34-22(25)5)23-9-11-24(12-10-23)44(42,43)35(6)18-19-38/h9-12,20,26-28,38-39H,7-8,13-19H2,1-6H3,(H,32,41)(H,33,34)/t26-,27?,28-/m1/s1.
What are the key properties of 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 632.83 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 23577324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).