(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H35N3O3S — CID 170082635

IUPAC(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cc(C)c(S(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(N)=O)C3(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C23H35N3O3S/c1-12-9-13(2)18(14(3)10-12)30(29)25-19(22(4,5)6)21(28)26-11-15-16(23(15,7)8)17(26)20(24)27/h9-10,15-17,19,25H,11H2,1-8H3,(H2,24,27)/t15?,16-,17-,19+,30?/m0/s1
InChIKeyUMTNGBLNJADDMG-QDSWGBNXSA-N
MW433.62 g/mol
LogP2.61
Rot. Bonds5

About (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170082635) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170082635
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cc(C)c(S(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(N)=O)C3(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C23H35N3O3S/c1-12-9-13(2)18(14(3)10-12)30(29)25-19(22(4,5)6)21(28)26-11-15-16(23(15,7)8)17(26)20(24)27/h9-10,15-17,19,25H,11H2,1-8H3,(H2,24,27)/t15?,16-,17-,19+,30?/m0/s1
InChIKeyUMTNGBLNJADDMG-QDSWGBNXSA-N
XLogP2.61
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175732322
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
(1R,2S,5S)-3-[(2S)-2-[(6-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899344
tert-butyl N-[1-[(1R,5S)-2-[(1-amino-4,4-dimethyl-1,2-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23647805
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
(1R,2S,5S)-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899126
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738
(1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170166593
benzyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 168917370
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 118703554

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170082635) is (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1cc(C)c(S(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(N)=O)C3(C)C)C(C)(C)C)c(C)c1.
What is the InChIKey of (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UMTNGBLNJADDMG-QDSWGBNXSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-12-9-13(2)18(14(3)10-12)30(29)25-19(22(4,5)6)21(28)26-11-15-16(23(15,7)8)17(26)20(24)27/h9-10,15-17,19,25H,11H2,1-8H3,(H2,24,27)/t15?,16-,17-,19+,30?/m0/s1.
What are the key properties of (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 433.62 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfinylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170082635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).