(11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid

C36H38N8O8 — CID 162784577

About (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid

(11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid (PubChem CID 162784577) has the molecular formula C36H38N8O8 and a molecular weight of 710.75 g/mol. Its IUPAC name is (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid.

Molecular Properties

• Compound Name: (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid
• PubChem CID: 162784577
• Molecular Formula: C36H38N8O8
• Molecular Weight: 710.75 g/mol
• Exact Mass: 710.28
• IUPAC Name: (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc3c2n1[C@@H](C/C=C/C[C@H]1COc2cc(C(=O)O)cc4nc(NC(=O)C(C)(C)C)n1c24)CO3
• InChI: InChI=1S/C36H38N8O8/c1-6-42-25(11-18(2)41-42)30(45)39-34-37-23-12-19(31(46)47)14-26-28(23)43(34)21(16-51-26)9-7-8-10-22-17-52-27-15-20(32(48)49)13-24-29(27)44(22)35(38-24)40-33(50)36(3,4)5/h7-8,11-15,21-22H,6,9-10,16-17H2,1-5H3,(H,46,47)(H,48,49)(H,37,39,45)(H,38,40,50)/b8-7+/t21-,22-/m0/s1
• InChIKey: RWTVACDHJRNTQK-KDFLPFIWSA-N
• XLogP: 5.45
• TPSA: 204.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid?

The IUPAC name of (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid (CID 162784577) is (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid.

What is the SMILES notation for (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid?

The canonical SMILES for (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc3c2n1[C@@H](C/C=C/C[C@H]1COc2cc(C(=O)O)cc4nc(NC(=O)C(C)(C)C)n1c24)CO3.

What is the InChIKey of (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid?

The InChIKey is RWTVACDHJRNTQK-KDFLPFIWSA-N. The full InChI is InChI=1S/C36H38N8O8/c1-6-42-25(11-18(2)41-42)30(45)39-34-37-23-12-19(31(46)47)14-26-28(23)43(34)21(16-51-26)9-7-8-10-22-17-52-27-15-20(32(48)49)13-24-29(27)44(22)35(38-24)40-33(50)36(3,4)5/h7-8,11-15,21-22H,6,9-10,16-17H2,1-5H3,(H,46,47)(H,48,49)(H,37,39,45)(H,38,40,50)/b8-7+/t21-,22-/m0/s1.

What are the key properties of (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid?

(11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid has a molecular weight of 710.75 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid is sourced from PubChem (CID 162784577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).