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

C21H27ClN6O3 — CID 68841350

IUPAC(1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C21H27ClN6O3/c1-21(2,3)8-16(29)20(31)28-10-12-7-15(12)17(28)19(30)23-9-11-6-13(22)4-5-14(11)18-24-26-27-25-18/h4-6,12,15-17,29H,7-10H2,1-3H3,(H,23,30)(H,24,25,26,27)/t12-,15-,16+,17-/m0/s1
InChIKeyKDWPGKSDZDJGCP-SJWGOKEGSA-N
MW446.94 g/mol
LogP1.78
Rot. Bonds6

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

(1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 68841350) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID68841350
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name(1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C21H27ClN6O3/c1-21(2,3)8-16(29)20(31)28-10-12-7-15(12)17(28)19(30)23-9-11-6-13(22)4-5-14(11)18-24-26-27-25-18/h4-6,12,15-17,29H,7-10H2,1-3H3,(H,23,30)(H,24,25,26,27)/t12-,15-,16+,17-/m0/s1
InChIKeyKDWPGKSDZDJGCP-SJWGOKEGSA-N
XLogP1.78
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide 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 (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 68841350) is (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-c1nn[nH]n1.
What is the InChIKey of (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is KDWPGKSDZDJGCP-SJWGOKEGSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-21(2,3)8-16(29)20(31)28-10-12-7-15(12)17(28)19(30)23-9-11-6-13(22)4-5-14(11)18-24-26-27-25-18/h4-6,12,15-17,29H,7-10H2,1-3H3,(H,23,30)(H,24,25,26,27)/t12-,15-,16+,17-/m0/s1.
What are the key properties of (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-[[5-chloro-2-(2H-tetrazol-5-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 68841350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).