(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride

C17H26ClN3O3 — CID 119813795

IUPAC(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-17(2,3)13(18)14(21)19-6-7-20-15(22)11-9-4-5-10(8-9)12(11)16(20)23;/h4-5,9-13H,6-8,18H2,1-3H3,(H,19,21);1H/t9?,10?,11?,12?,13-;/m1./s1
InChIKeySLBXUVQZGCZIOL-ZHUVGRAWSA-N
MW355.87 g/mol
LogP0.70
Rot. Bonds4

About (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119813795) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119813795
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-17(2,3)13(18)14(21)19-6-7-20-15(22)11-9-4-5-10(8-9)12(11)16(20)23;/h4-5,9-13H,6-8,18H2,1-3H3,(H,19,21);1H/t9?,10?,11?,12?,13-;/m1./s1
InChIKeySLBXUVQZGCZIOL-ZHUVGRAWSA-N
XLogP0.70
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride (CID 119813795) is (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is SLBXUVQZGCZIOL-ZHUVGRAWSA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c1-17(2,3)13(18)14(21)19-6-7-20-15(22)11-9-4-5-10(8-9)12(11)16(20)23;/h4-5,9-13H,6-8,18H2,1-3H3,(H,19,21);1H/t9?,10?,11?,12?,13-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119813795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).