3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid

C23H26N4O5 — CID 11884553

About 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid

3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid (PubChem CID 11884553) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
• PubChem CID: 11884553
• Molecular Formula: C23H26N4O5
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.19
• IUPAC Name: 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
• SMILES: CC(C)NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccc(C(=O)O)c2)C1
• InChI: InChI=1S/C23H26N4O5/c1-13(2)24-23(32)25-18-6-7-19-17-8-14(11-27(19)21(18)29)10-26(12-17)20(28)15-4-3-5-16(9-15)22(30)31/h3-7,9,13-14,17H,8,10-12H2,1-2H3,(H,30,31)(H2,24,25,32)/t14-,17+/m0/s1
• InChIKey: GVNFFIZOFMOTOA-WMLDXEAASA-N
• XLogP: 2.34
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The IUPAC name of 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid (CID 11884553) is 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid.

What is the SMILES notation for 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The canonical SMILES for 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid is CC(C)NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccc(C(=O)O)c2)C1.

What is the InChIKey of 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The InChIKey is GVNFFIZOFMOTOA-WMLDXEAASA-N. The full InChI is InChI=1S/C23H26N4O5/c1-13(2)24-23(32)25-18-6-7-19-17-8-14(11-27(19)21(18)29)10-26(12-17)20(28)15-4-3-5-16(9-15)22(30)31/h3-7,9,13-14,17H,8,10-12H2,1-2H3,(H,30,31)(H2,24,25,32)/t14-,17+/m0/s1.

What are the key properties of 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid has a molecular weight of 438.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid is sourced from PubChem (CID 11884553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).