(1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-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

C38H44BrN3O6S2 — CID 58176537

About (1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-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-bromo-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 58176537) has the molecular formula C38H44BrN3O6S2 and a molecular weight of 782.82 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-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-bromo-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: 58176537
• Molecular Formula: C38H44BrN3O6S2
• Molecular Weight: 782.82 g/mol
• Exact Mass: 781.19
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-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(Br)cc5s4)CN3C2=O)c1
• InChI: InChI=1S/C38H44BrN3O6S2/c1-24-9-8-10-25(17-24)18-26-11-6-4-3-5-7-12-27-21-38(27,35(45)41-50(46,47)37(2)15-16-37)22-32(43)31-20-29(23-42(31)34(26)44)48-36-40-30-14-13-28(39)19-33(30)49-36/h7-10,12-14,17,19,26-27,29,31H,3-6,11,15-16,18,20-23H2,1-2H3,(H,41,45)/b12-7-/t26-,27+,29-,31+,38-/m1/s1
• InChIKey: SOYXZURYOPDVIU-ALEBDGDUSA-N
• XLogP: 7.06
• 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	782.82
LogP ≤ 5	7.06
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-bromo-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-bromo-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 58176537) is (1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-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-bromo-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-bromo-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(Br)cc5s4)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-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 SOYXZURYOPDVIU-ALEBDGDUSA-N. The full InChI is InChI=1S/C38H44BrN3O6S2/c1-24-9-8-10-25(17-24)18-26-11-6-4-3-5-7-12-27-21-38(27,35(45)41-50(46,47)37(2)15-16-37)22-32(43)31-20-29(23-42(31)34(26)44)48-36-40-30-14-13-28(39)19-33(30)49-36/h7-10,12-14,17,19,26-27,29,31H,3-6,11,15-16,18,20-23H2,1-2H3,(H,41,45)/b12-7-/t26-,27+,29-,31+,38-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-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-bromo-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 782.82 g/mol, XLogP of 7.06, 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-bromo-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 58176537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).