(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

C21H27ClN6O3 — CID 25154183

About (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

(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 (PubChem CID 25154183) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 25154183
• Molecular Formula: C21H27ClN6O3
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.18
• IUPAC Name: (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
• SMILES: CC(C)(C)C[C@@H](O)C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@@H]2C[C@@H]21
• InChI: 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+/m0/s1
• InChIKey: ZNOFSQLDPGBRAT-GYIHYUDTSA-N
• XLogP: 1.72
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)C[C@@H](O)C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@@H]2C[C@@H]21.

What is the InChIKey of (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?

The InChIKey is ZNOFSQLDPGBRAT-GYIHYUDTSA-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+/m0/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 25154183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).