(1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C25H32N4O3 — CID 163072124

About (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 163072124) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 163072124
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1
• InChI: InChI=1S/C25H32N4O3/c1-4-17-8-10-20(11-9-17)26-24(31)23(16(2)3)27-25(32)28-13-18-12-19(15-28)21-6-5-7-22(30)29(21)14-18/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,26,31)(H,27,32)/t18-,19-,23-/m0/s1
• InChIKey: KOWDDBTVJNQGNR-YDHSSHFGSA-N
• XLogP: 3.20
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 163072124) is (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1.

What is the InChIKey of (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is KOWDDBTVJNQGNR-YDHSSHFGSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-17-8-10-20(11-9-17)26-24(31)23(16(2)3)27-25(32)28-13-18-12-19(15-28)21-6-5-7-22(30)29(21)14-18/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,26,31)(H,27,32)/t18-,19-,23-/m0/s1.

What are the key properties of (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 163072124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).