(2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide

C23H32ClN3O2 — CID 163500627

IUPAC(2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide
SMILESC=CCC[C@](NC(C)=O)(C(=O)NC(C)(C)C)C12CCN(c3ccc(Cl)cc3)[C@H]1C2
InChIInChI=1S/C23H32ClN3O2/c1-6-7-12-23(25-16(2)28,20(29)26-21(3,4)5)22-13-14-27(19(22)15-22)18-10-8-17(24)9-11-18/h6,8-11,19H,1,7,12-15H2,2-5H3,(H,25,28)(H,26,29)/t19-,22?,23-/m0/s1
InChIKeyCUKCAASZSABYAY-LRSMGMEUSA-N
MW417.98 g/mol
LogP4.06
Rot. Bonds7

About (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide

(2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide (PubChem CID 163500627) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide
PubChem CID163500627
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name(2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide
SMILESC=CCC[C@](NC(C)=O)(C(=O)NC(C)(C)C)C12CCN(c3ccc(Cl)cc3)[C@H]1C2
InChIInChI=1S/C23H32ClN3O2/c1-6-7-12-23(25-16(2)28,20(29)26-21(3,4)5)22-13-14-27(19(22)15-22)18-10-8-17(24)9-11-18/h6,8-11,19H,1,7,12-15H2,2-5H3,(H,25,28)(H,26,29)/t19-,22?,23-/m0/s1
InChIKeyCUKCAASZSABYAY-LRSMGMEUSA-N
XLogP4.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide?
The IUPAC name of (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide (CID 163500627) is (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide.
What is the SMILES notation for (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide?
The canonical SMILES for (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide is C=CCC[C@](NC(C)=O)(C(=O)NC(C)(C)C)C12CCN(c3ccc(Cl)cc3)[C@H]1C2.
What is the InChIKey of (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide?
The InChIKey is CUKCAASZSABYAY-LRSMGMEUSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-6-7-12-23(25-16(2)28,20(29)26-21(3,4)5)22-13-14-27(19(22)15-22)18-10-8-17(24)9-11-18/h6,8-11,19H,1,7,12-15H2,2-5H3,(H,25,28)(H,26,29)/t19-,22?,23-/m0/s1.
What are the key properties of (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide?
(2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide has a molecular weight of 417.98 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-tert-butyl-2-[(1S)-2-(4-chlorophenyl)-2-azabicyclo[3.1.0]hexan-5-yl]hex-5-enamide is sourced from PubChem (CID 163500627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).