(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

C21H32N2O5 — CID 166466400

IUPAC(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1)C(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-20(2,3)16(22-19(27)28-21(4,5)6)17(24)23-10-13-11-7-8-12(9-11)14(13)15(23)18(25)26/h7-8,11-16H,9-10H2,1-6H3,(H,22,27)(H,25,26)/t11-,12+,13-,14+,15+,16-/m1/s1
InChIKeyCLIUQDWNMBUWLQ-YUDUXTHKSA-N
MW392.50 g/mol
LogP2.66
Rot. Bonds3

About (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466400) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466400
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1)C(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-20(2,3)16(22-19(27)28-21(4,5)6)17(24)23-10-13-11-7-8-12(9-11)14(13)15(23)18(25)26/h7-8,11-16H,9-10H2,1-6H3,(H,22,27)(H,25,26)/t11-,12+,13-,14+,15+,16-/m1/s1
InChIKeyCLIUQDWNMBUWLQ-YUDUXTHKSA-N
XLogP2.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466400) is (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The canonical SMILES for (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1)C(C)(C)C.
What is the InChIKey of (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is CLIUQDWNMBUWLQ-YUDUXTHKSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-20(2,3)16(22-19(27)28-21(4,5)6)17(24)23-10-13-11-7-8-12(9-11)14(13)15(23)18(25)26/h7-8,11-16H,9-10H2,1-6H3,(H,22,27)(H,25,26)/t11-,12+,13-,14+,15+,16-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).