N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride

C29H46Cl2N6O5S — CID 69495166

IUPACN-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(NS(C)(=O)=O)cc3)c1C)CC2.Cl.Cl
InChIInChI=1S/C29H44N6O5S.2ClH/c1-7-8-15-34-27(37)25(26(36)19(2)3)30-28(38)29(34)13-16-33(17-14-29)18-24-20(4)31-35(21(24)5)23-11-9-22(10-12-23)32-41(6,39)40;;/h9-12,19,25-26,32,36H,7-8,13-18H2,1-6H3,(H,30,38);2*1H/t25-,26-;;/m1../s1
InChIKeyXWRQEULSIJCJSP-KUSCCAPHSA-N
MW661.70 g/mol
LogP3.18
Rot. Bonds10

About N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride

N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride (PubChem CID 69495166) has the molecular formula C29H46Cl2N6O5S and a molecular weight of 661.70 g/mol. Its IUPAC name is N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride
PubChem CID69495166
Molecular FormulaC29H46Cl2N6O5S
Molecular Weight661.70 g/mol
Exact Mass660.26
IUPAC NameN-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(NS(C)(=O)=O)cc3)c1C)CC2.Cl.Cl
InChIInChI=1S/C29H44N6O5S.2ClH/c1-7-8-15-34-27(37)25(26(36)19(2)3)30-28(38)29(34)13-16-33(17-14-29)18-24-20(4)31-35(21(24)5)23-11-9-22(10-12-23)32-41(6,39)40;;/h9-12,19,25-26,32,36H,7-8,13-18H2,1-6H3,(H,30,38);2*1H/t25-,26-;;/m1../s1
InChIKeyXWRQEULSIJCJSP-KUSCCAPHSA-N
XLogP3.18
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.70
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride (CID 69495166) is N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride is CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(NS(C)(=O)=O)cc3)c1C)CC2.Cl.Cl.
What is the InChIKey of N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is XWRQEULSIJCJSP-KUSCCAPHSA-N. The full InChI is InChI=1S/C29H44N6O5S.2ClH/c1-7-8-15-34-27(37)25(26(36)19(2)3)30-28(38)29(34)13-16-33(17-14-29)18-24-20(4)31-35(21(24)5)23-11-9-22(10-12-23)32-41(6,39)40;;/h9-12,19,25-26,32,36H,7-8,13-18H2,1-6H3,(H,30,38);2*1H/t25-,26-;;/m1../s1.
What are the key properties of N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride?
N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 661.70 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 69495166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).