(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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane

C37H43N7O8S2 — CID 163528544

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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane

(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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane (PubChem CID 163528544) has the molecular formula C37H43N7O8S2 and a molecular weight of 777.93 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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane.

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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane
• PubChem CID: 163528544
• Molecular Formula: C37H43N7O8S2
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.26
• 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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane
• SMILES: CCn1nc(C)cc1C(=O)Cc1nc2cc(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.S.S
• InChI: InChI=1S/C37H39N7O8.2H2S/c1-6-42-26(11-19(2)41-42)27(45)16-30-38-24-12-20(33(46)47)14-28-31(24)43(30)22(17-51-28)9-7-8-10-23-18-52-29-15-21(34(48)49)13-25-32(29)44(23)36(39-25)40-35(50)37(3,4)5;;/h7-8,11-15,22-23H,6,9-10,16-18H2,1-5H3,(H,46,47)(H,48,49)(H,39,40,50);2*1H2/b8-7+;;/t22-,23-;;/m0../s1
• InChIKey: DQXZPRGDQBBADI-CXJHMBPKSA-N
• XLogP: 5.85
• TPSA: 192.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane?

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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane (CID 163528544) 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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane.

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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane?

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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane is CCn1nc(C)cc1C(=O)Cc1nc2cc(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.S.S.

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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane?

The InChIKey is DQXZPRGDQBBADI-CXJHMBPKSA-N. The full InChI is InChI=1S/C37H39N7O8.2H2S/c1-6-42-26(11-19(2)41-42)27(45)16-30-38-24-12-20(33(46)47)14-28-31(24)43(30)22(17-51-28)9-7-8-10-23-18-52-29-15-21(34(48)49)13-25-32(29)44(23)36(39-25)40-35(50)37(3,4)5;;/h7-8,11-15,22-23H,6,9-10,16-18H2,1-5H3,(H,46,47)(H,48,49)(H,39,40,50);2*1H2/b8-7+;;/t22-,23-;;/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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane?

(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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane has a molecular weight of 777.93 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane is sourced from PubChem (CID 163528544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).