(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H40F3N5O6S2 — CID 91303191

About (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91303191) has the molecular formula C36H40F3N5O6S2 and a molecular weight of 759.87 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91303191
• Molecular Formula: C36H40F3N5O6S2
• Molecular Weight: 759.87 g/mol
• Exact Mass: 759.24
• IUPAC Name: (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2ccc(C(F)(F)F)cc2)C(=O)N2C[C@H](Oc4nc5ccccc5s4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C36H40F3N5O6S2/c1-34(17-18-34)52(48,49)43-32(47)35-20-23(35)9-5-3-2-4-6-11-27(40-24-15-13-22(14-16-24)36(37,38)39)31(46)44-21-25(19-28(44)30(45)42-35)50-33-41-26-10-7-8-12-29(26)51-33/h5,7-10,12-16,23,25,27-28,40H,2-4,6,11,17-21H2,1H3,(H,42,45)(H,43,47)/t23-,25-,27+,28+,35-/m1/s1
• InChIKey: WNQJQPHDFLSLQG-SWOSVDOCSA-N
• XLogP: 5.54
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.87
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91303191) is (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2ccc(C(F)(F)F)cc2)C(=O)N2C[C@H](Oc4nc5ccccc5s4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WNQJQPHDFLSLQG-SWOSVDOCSA-N. The full InChI is InChI=1S/C36H40F3N5O6S2/c1-34(17-18-34)52(48,49)43-32(47)35-20-23(35)9-5-3-2-4-6-11-27(40-24-15-13-22(14-16-24)36(37,38)39)31(46)44-21-25(19-28(44)30(45)42-35)50-33-41-26-10-7-8-12-29(26)51-33/h5,7-10,12-16,23,25,27-28,40H,2-4,6,11,17-21H2,1H3,(H,42,45)(H,43,47)/t23-,25-,27+,28+,35-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 759.87 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91303191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).