(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H34N2O2 — CID 170631717

IUPAC(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCc1ccccc1)C2(C)C)C(C)(C)C
InChIInChI=1S/C23H34N2O2/c1-15(22(2,3)4)21(27)25-14-17-18(23(17,5)6)19(25)20(26)24-13-12-16-10-8-7-9-11-16/h7-11,15,17-19H,12-14H2,1-6H3,(H,24,26)/t15-,17+,18+,19+/m1/s1
InChIKeyYZDITMGMOMBAQU-BVBHFADKSA-N
MW370.54 g/mol
LogP3.51
Rot. Bonds5

About (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170631717) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170631717
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCc1ccccc1)C2(C)C)C(C)(C)C
InChIInChI=1S/C23H34N2O2/c1-15(22(2,3)4)21(27)25-14-17-18(23(17,5)6)19(25)20(26)24-13-12-16-10-8-7-9-11-16/h7-11,15,17-19H,12-14H2,1-6H3,(H,24,26)/t15-,17+,18+,19+/m1/s1
InChIKeyYZDITMGMOMBAQU-BVBHFADKSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170631717) is (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCc1ccccc1)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is YZDITMGMOMBAQU-BVBHFADKSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-15(22(2,3)4)21(27)25-14-17-18(23(17,5)6)19(25)20(26)24-13-12-16-10-8-7-9-11-16/h7-11,15,17-19H,12-14H2,1-6H3,(H,24,26)/t15-,17+,18+,19+/m1/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170631717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).