(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

C20H21ClN8O3 — CID 25154110

About (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

(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 (PubChem CID 25154110) has the molecular formula C20H21ClN8O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 25154110
• Molecular Formula: C20H21ClN8O3
• Molecular Weight: 456.89 g/mol
• Exact Mass: 456.14
• IUPAC Name: (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
• SMILES: O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)Cn1cccn1
• InChI: InChI=1S/C20H21ClN8O3/c21-14-2-3-16(29-11-23-25-26-29)12(6-14)8-22-19(31)18-15-7-13(15)9-28(18)20(32)17(30)10-27-5-1-4-24-27/h1-6,11,13,15,17-18,30H,7-10H2,(H,22,31)/t13-,15-,17+,18-/m0/s1
• InChIKey: BGQQZLLXBPBKKJ-PLYYQAHHSA-N
• XLogP: 0.04
• TPSA: 131.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.89
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)Cn1cccn1.

What is the InChIKey of (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?

The InChIKey is BGQQZLLXBPBKKJ-PLYYQAHHSA-N. The full InChI is InChI=1S/C20H21ClN8O3/c21-14-2-3-16(29-11-23-25-26-29)12(6-14)8-22-19(31)18-15-7-13(15)9-28(18)20(32)17(30)10-27-5-1-4-24-27/h1-6,11,13,15,17-18,30H,7-10H2,(H,22,31)/t13-,15-,17+,18-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 456.89 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 25154110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).