(1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H44N4O8S — CID 70319926

About (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 70319926) has the molecular formula C32H44N4O8S and a molecular weight of 644.79 g/mol. Its IUPAC name is (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 70319926
• Molecular Formula: C32H44N4O8S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.29
• IUPAC Name: (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)C(CN1Cc2ccccc2S1(=O)=O)OC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C32H44N4O8S/c1-31(2,3)26(20-35-19-21-12-9-10-16-25(21)45(35,42)43)44-30(41)33-23-14-8-6-4-5-7-13-22-18-32(22,29(39)40)34-27(37)24-15-11-17-36(24)28(23)38/h7,9-10,12-13,16,22-24,26H,4-6,8,11,14-15,17-20H2,1-3H3,(H,33,41)(H,34,37)(H,39,40)/b13-7-/t22?,23-,24-,26?,32+/m0/s1
• InChIKey: HSGRPLNDWRKAHW-PZAXYVQLSA-N
• XLogP: 3.17
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 70319926) is (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)C(CN1Cc2ccccc2S1(=O)=O)OC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is HSGRPLNDWRKAHW-PZAXYVQLSA-N. The full InChI is InChI=1S/C32H44N4O8S/c1-31(2,3)26(20-35-19-21-12-9-10-16-25(21)45(35,42)43)44-30(41)33-23-14-8-6-4-5-7-13-22-18-32(22,29(39)40)34-27(37)24-15-11-17-36(24)28(23)38/h7,9-10,12-13,16,22-24,26H,4-6,8,11,14-15,17-20H2,1-3H3,(H,33,41)(H,34,37)(H,39,40)/b13-7-/t22?,23-,24-,26?,32+/m0/s1.

What are the key properties of (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 644.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 70319926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).