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

C26H34N4O3 — CID 163060653

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

(1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 163060653) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-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)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 163060653
• Molecular Formula: C26H34N4O3
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.26
• IUPAC Name: (1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1
• InChI: InChI=1S/C26H34N4O3/c1-16(2)19-8-10-21(11-9-19)27-25(32)24(17(3)4)28-26(33)29-13-18-12-20(15-29)22-6-5-7-23(31)30(22)14-18/h5-11,16-18,20,24H,12-15H2,1-4H3,(H,27,32)(H,28,33)/t18-,20-,24-/m0/s1
• InChIKey: SJSFEKLGSJHLFZ-WXVUKLJWSA-N
• XLogP: 3.76
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-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)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 163060653) is (1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-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)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-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)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(C)c1ccc(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)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is SJSFEKLGSJHLFZ-WXVUKLJWSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-16(2)19-8-10-21(11-9-19)27-25(32)24(17(3)4)28-26(33)29-13-18-12-20(15-29)22-6-5-7-23(31)30(22)14-18/h5-11,16-18,20,24H,12-15H2,1-4H3,(H,27,32)(H,28,33)/t18-,20-,24-/m0/s1.

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

(1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.76, 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)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 163060653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).