(1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H47N3O6S2 — CID 58176596

About (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176596) has the molecular formula C39H47N3O6S2 and a molecular weight of 717.95 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176596
• Molecular Formula: C39H47N3O6S2
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.29
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cccc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccc(C)cc5s4)CN3C2=O)c1
• InChI: InChI=1S/C39H47N3O6S2/c1-25-10-9-11-27(18-25)20-28-12-7-5-4-6-8-13-29-22-39(29,36(45)41-50(46,47)38(3)16-17-38)23-33(43)32-21-30(24-42(32)35(28)44)48-37-40-31-15-14-26(2)19-34(31)49-37/h8-11,13-15,18-19,28-30,32H,4-7,12,16-17,20-24H2,1-3H3,(H,41,45)/b13-8-/t28-,29+,30-,32+,39-/m1/s1
• InChIKey: WFOIIZAIIWEUPL-JPMSBATESA-N
• XLogP: 6.60
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176596) is (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cccc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccc(C)cc5s4)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WFOIIZAIIWEUPL-JPMSBATESA-N. The full InChI is InChI=1S/C39H47N3O6S2/c1-25-10-9-11-27(18-25)20-28-12-7-5-4-6-8-13-29-22-39(29,36(45)41-50(46,47)38(3)16-17-38)23-33(43)32-21-30(24-42(32)35(28)44)48-37-40-31-15-14-26(2)19-34(31)49-37/h8-11,13-15,18-19,28-30,32H,4-7,12,16-17,20-24H2,1-3H3,(H,41,45)/b13-8-/t28-,29+,30-,32+,39-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 717.95 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).