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

C34H52N6O6S — CID 58635370

IUPAC4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCO)cc3)c1C)CC2
InChIInChI=1S/C34H52N6O6S/c1-5-6-18-39-32(43)30(31(42)26-10-8-7-9-11-26)35-33(44)34(39)16-19-38(20-17-34)23-29-24(2)36-40(25(29)3)27-12-14-28(15-13-27)47(45,46)37(4)21-22-41/h12-15,26,30-31,41-42H,5-11,16-23H2,1-4H3,(H,35,44)/t30-,31-/m1/s1
InChIKeyQFAACNPUGCFTOM-FIRIVFDPSA-N
MW672.89 g/mol
LogP2.50
Rot. Bonds12

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

4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (PubChem CID 58635370) has the molecular formula C34H52N6O6S and a molecular weight of 672.89 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
PubChem CID58635370
Molecular FormulaC34H52N6O6S
Molecular Weight672.89 g/mol
Exact Mass672.37
IUPAC Name4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCO)cc3)c1C)CC2
InChIInChI=1S/C34H52N6O6S/c1-5-6-18-39-32(43)30(31(42)26-10-8-7-9-11-26)35-33(44)34(39)16-19-38(20-17-34)23-29-24(2)36-40(25(29)3)27-12-14-28(15-13-27)47(45,46)37(4)21-22-41/h12-15,26,30-31,41-42H,5-11,16-23H2,1-4H3,(H,35,44)/t30-,31-/m1/s1
InChIKeyQFAACNPUGCFTOM-FIRIVFDPSA-N
XLogP2.50
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.89
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

(9S)-11-but-2-ynyl-9-[(S)-cyclohexyl(hydroxy)methyl]-3-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-3,8,11-triazaspiro[5.5]undecane-7,10-dione
CID 3011736
1-Butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136037
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635365
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635398
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635469
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 60055388
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 69635277
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 87954293
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one
CID 142170456
1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 164037496
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172699421
1-Butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135809

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (CID 58635370) is 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCO)cc3)c1C)CC2.
What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is QFAACNPUGCFTOM-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H52N6O6S/c1-5-6-18-39-32(43)30(31(42)26-10-8-7-9-11-26)35-33(44)34(39)16-19-38(20-17-34)23-29-24(2)36-40(25(29)3)27-12-14-28(15-13-27)47(45,46)37(4)21-22-41/h12-15,26,30-31,41-42H,5-11,16-23H2,1-4H3,(H,35,44)/t30-,31-/m1/s1.
What are the key properties of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 672.89 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 58635370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).