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

C20H23ClN6O3 — CID 25154219

IUPAC(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)CC1CC1
InChIInChI=1S/C20H23ClN6O3/c21-14-3-4-16(27-10-23-24-25-27)12(6-14)8-22-19(29)18-15-7-13(15)9-26(18)20(30)17(28)5-11-1-2-11/h3-4,6,10-11,13,15,17-18,28H,1-2,5,7-9H2,(H,22,29)/t13-,15-,17+,18-/m0/s1
InChIKeyAPAPKJKBBBTDAE-PLYYQAHHSA-N
MW430.90 g/mol
LogP0.94
Rot. Bonds7

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

(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25154219) has the molecular formula C20H23ClN6O3 and a molecular weight of 430.90 g/mol. Its IUPAC name is (1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-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)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25154219
Molecular FormulaC20H23ClN6O3
Molecular Weight430.90 g/mol
Exact Mass430.15
IUPAC Name(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)CC1CC1
InChIInChI=1S/C20H23ClN6O3/c21-14-3-4-16(27-10-23-24-25-27)12(6-14)8-22-19(29)18-15-7-13(15)9-26(18)20(30)17(28)5-11-1-2-11/h3-4,6,10-11,13,15,17-18,28H,1-2,5,7-9H2,(H,22,29)/t13-,15-,17+,18-/m0/s1
InChIKeyAPAPKJKBBBTDAE-PLYYQAHHSA-N
XLogP0.94
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-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)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25154219) is (1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-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)-3-cyclopropyl-2-hydroxypropanoyl]-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)-3-cyclopropyl-2-hydroxypropanoyl]-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)CC1CC1.
What is the InChIKey of (1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is APAPKJKBBBTDAE-PLYYQAHHSA-N. The full InChI is InChI=1S/C20H23ClN6O3/c21-14-3-4-16(27-10-23-24-25-27)12(6-14)8-22-19(29)18-15-7-13(15)9-26(18)20(30)17(28)5-11-1-2-11/h3-4,6,10-11,13,15,17-18,28H,1-2,5,7-9H2,(H,22,29)/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)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 430.90 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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)-3-cyclopropyl-2-hydroxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25154219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).