(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C33H45N3O5S — CID 23577508

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2
InChIInChI=1S/C33H45N3O5S/c1-3-4-20-36-31(37)30(23-25-8-6-5-7-9-25)34-32(38)33(36)18-21-35(22-19-33)24-26-10-12-27(13-11-26)41-28-14-16-29(17-15-28)42(2,39)40/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyVFEQAAFTPJXCFD-PMERELPUSA-N
MW595.81 g/mol
LogP5.31
Rot. Bonds10

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 23577508) has the molecular formula C33H45N3O5S and a molecular weight of 595.81 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID23577508
Molecular FormulaC33H45N3O5S
Molecular Weight595.81 g/mol
Exact Mass595.31
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2
InChIInChI=1S/C33H45N3O5S/c1-3-4-20-36-31(37)30(23-25-8-6-5-7-9-25)34-32(38)33(36)18-21-35(22-19-33)24-26-10-12-27(13-11-26)41-28-14-16-29(17-15-28)42(2,39)40/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyVFEQAAFTPJXCFD-PMERELPUSA-N
XLogP5.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 23577508) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is VFEQAAFTPJXCFD-PMERELPUSA-N. The full InChI is InChI=1S/C33H45N3O5S/c1-3-4-20-36-31(37)30(23-25-8-6-5-7-9-25)34-32(38)33(36)18-21-35(22-19-33)24-26-10-12-27(13-11-26)41-28-14-16-29(17-15-28)42(2,39)40/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,34,38)/t30-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 595.81 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 23577508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).