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

C30H42ClN3O5S — CID 23577479

IUPAC(3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2.Cl
InChIInChI=1S/C30H41N3O5S.ClH/c1-5-6-17-33-28(34)27(20-22(2)3)31-29(35)30(33)15-18-32(19-16-30)21-23-7-9-24(10-8-23)38-25-11-13-26(14-12-25)39(4,36)37;/h7-14,22,27H,5-6,15-21H2,1-4H3,(H,31,35);1H/t27-;/m0./s1
InChIKeyZCAYWXNJVIIWDN-YCBFMBTMSA-N
MW592.20 g/mol
LogP4.81
Rot. Bonds10

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

(3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 23577479) has the molecular formula C30H42ClN3O5S and a molecular weight of 592.20 g/mol. Its IUPAC name is (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID23577479
Molecular FormulaC30H42ClN3O5S
Molecular Weight592.20 g/mol
Exact Mass591.25
IUPAC Name(3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2.Cl
InChIInChI=1S/C30H41N3O5S.ClH/c1-5-6-17-33-28(34)27(20-22(2)3)31-29(35)30(33)15-18-32(19-16-30)21-23-7-9-24(10-8-23)38-25-11-13-26(14-12-25)39(4,36)37;/h7-14,22,27H,5-6,15-21H2,1-4H3,(H,31,35);1H/t27-;/m0./s1
InChIKeyZCAYWXNJVIIWDN-YCBFMBTMSA-N
XLogP4.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.20
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 23577479) is (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is ZCAYWXNJVIIWDN-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H41N3O5S.ClH/c1-5-6-17-33-28(34)27(20-22(2)3)31-29(35)30(33)15-18-32(19-16-30)21-23-7-9-24(10-8-23)38-25-11-13-26(14-12-25)39(4,36)37;/h7-14,22,27H,5-6,15-21H2,1-4H3,(H,31,35);1H/t27-;/m0./s1.
What are the key properties of (3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 592.20 g/mol, XLogP of 4.81, 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-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 23577479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).