(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H27ClN6O3 — CID 25154182

IUPAC(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)(C)C[C@@H](O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C21H27ClN6O3/c1-21(2,3)9-18(29)20(31)28-16-7-12(16)8-17(28)19(30)23-10-13-6-14(22)4-5-15(13)27-11-24-25-26-27/h4-6,11-12,16-18,29H,7-10H2,1-3H3,(H,23,30)/t12-,16-,17+,18-/m1/s1
InChIKeyZNOFSQLDPGBRAT-GQAVTEOGSA-N
MW446.94 g/mol
LogP1.72
Rot. Bonds6

About (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 25154182) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID25154182
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)(C)C[C@@H](O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C21H27ClN6O3/c1-21(2,3)9-18(29)20(31)28-16-7-12(16)8-17(28)19(30)23-10-13-6-14(22)4-5-15(13)27-11-24-25-26-27/h4-6,11-12,16-18,29H,7-10H2,1-3H3,(H,23,30)/t12-,16-,17+,18-/m1/s1
InChIKeyZNOFSQLDPGBRAT-GQAVTEOGSA-N
XLogP1.72
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154104
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154105
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154106
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154107
(1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 25154108
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyrazol-1-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154109
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-pyrazol-1-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154110
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154143
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154144
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154145
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154146
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154183

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 25154182) is (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(C)(C)C[C@@H](O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZNOFSQLDPGBRAT-GQAVTEOGSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-21(2,3)9-18(29)20(31)28-16-7-12(16)8-17(28)19(30)23-10-13-6-14(22)4-5-15(13)27-11-24-25-26-27/h4-6,11-12,16-18,29H,7-10H2,1-3H3,(H,23,30)/t12-,16-,17+,18-/m1/s1.
What are the key properties of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 25154182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).