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

C21H25ClN6O3 — CID 25154329

IUPAC(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C[C@@H](O)C(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)CC1
InChIInChI=1S/C21H25ClN6O3/c1-21(4-5-21)8-17(29)20(31)27-10-13-7-15(13)18(27)19(30)23-9-12-6-14(22)2-3-16(12)28-11-24-25-26-28/h2-3,6,11,13,15,17-18,29H,4-5,7-10H2,1H3,(H,23,30)/t13-,15-,17-,18+/m1/s1
InChIKeyTWMQQCYOQAICDN-UWIFEVILSA-N
MW444.92 g/mol
LogP1.33
Rot. Bonds7

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

(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25154329) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25154329
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C[C@@H](O)C(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)CC1
InChIInChI=1S/C21H25ClN6O3/c1-21(4-5-21)8-17(29)20(31)27-10-13-7-15(13)18(27)19(30)23-9-12-6-14(22)2-3-16(12)28-11-24-25-26-28/h2-3,6,11,13,15,17-18,29H,4-5,7-10H2,1H3,(H,23,30)/t13-,15-,17-,18+/m1/s1
InChIKeyTWMQQCYOQAICDN-UWIFEVILSA-N
XLogP1.33
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25154329) is (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C[C@@H](O)C(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)CC1.
What is the InChIKey of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is TWMQQCYOQAICDN-UWIFEVILSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-21(4-5-21)8-17(29)20(31)27-10-13-7-15(13)18(27)19(30)23-9-12-6-14(22)2-3-16(12)28-11-24-25-26-28/h2-3,6,11,13,15,17-18,29H,4-5,7-10H2,1H3,(H,23,30)/t13-,15-,17-,18+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25154329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).