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

C21H26ClN5O3 — CID 25154149

IUPAC(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H26ClN5O3/c1-21(2,3)18(28)20(30)26-9-13-7-15(13)17(26)19(29)24-8-12-6-14(22)4-5-16(12)27-11-23-10-25-27/h4-6,10-11,13,15,17-18,28H,7-9H2,1-3H3,(H,24,29)/t13-,15-,17-,18-/m0/s1
InChIKeyRDEVGCBGXOTPHJ-IKICRFKJSA-N
MW431.92 g/mol
LogP1.79
Rot. Bonds5

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

(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25154149) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25154149
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H26ClN5O3/c1-21(2,3)18(28)20(30)26-9-13-7-15(13)17(26)19(29)24-8-12-6-14(22)4-5-16(12)27-11-23-10-25-27/h4-6,10-11,13,15,17-18,28H,7-9H2,1-3H3,(H,24,29)/t13-,15-,17-,18-/m0/s1
InChIKeyRDEVGCBGXOTPHJ-IKICRFKJSA-N
XLogP1.79
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
CID 90988764
(1S,2S,5R)-3-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154371
(1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68952699
(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
(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 10003067
2-[[(2S)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 86763496
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide
CID 142882716
ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
CID 86763383
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 86763949
(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90701296

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25154149) is (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RDEVGCBGXOTPHJ-IKICRFKJSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-21(2,3)18(28)20(30)26-9-13-7-15(13)17(26)19(29)24-8-12-6-14(22)4-5-16(12)27-11-23-10-25-27/h4-6,10-11,13,15,17-18,28H,7-9H2,1-3H3,(H,24,29)/t13-,15-,17-,18-/m0/s1.
What are the key properties of (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25154149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).