[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate

C34H40F3N5O7S2 — CID 70921448

About [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate

[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 70921448) has the molecular formula C34H40F3N5O7S2 and a molecular weight of 751.85 g/mol. Its IUPAC name is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 70921448
• Molecular Formula: C34H40F3N5O7S2
• Molecular Weight: 751.85 g/mol
• Exact Mass: 751.23
• IUPAC Name: [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
• SMILES: CCc1csc(-c2ccc(C(F)(F)F)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)n1
• InChI: InChI=1S/C34H40F3N5O7S2/c1-3-21-18-50-29(38-21)24-12-9-19(34(35,36)37)14-27(24)39-32(46)49-22-15-25-26(16-22)30(44)42(2)13-7-5-4-6-8-20-17-33(20,40-28(25)43)31(45)41-51(47,48)23-10-11-23/h6,8-9,12,14,18,20,22-23,25-26H,3-5,7,10-11,13,15-17H2,1-2H3,(H,39,46)(H,40,43)(H,41,45)/b8-6-/t20-,22-,25-,26-,33-/m1/s1
• InChIKey: QQRBFXGXJQAKAZ-OXNXGVDCSA-N
• XLogP: 5.02
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.85
LogP ≤ 5	5.02
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 [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 70921448) is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is CCc1csc(-c2ccc(C(F)(F)F)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)n1.

What is the InChIKey of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

The InChIKey is QQRBFXGXJQAKAZ-OXNXGVDCSA-N. The full InChI is InChI=1S/C34H40F3N5O7S2/c1-3-21-18-50-29(38-21)24-12-9-19(34(35,36)37)14-27(24)39-32(46)49-22-15-25-26(16-22)30(44)42(2)13-7-5-4-6-8-20-17-33(20,40-28(25)43)31(45)41-51(47,48)23-10-11-23/h6,8-9,12,14,18,20,22-23,25-26H,3-5,7,10-11,13,15-17H2,1-2H3,(H,39,46)(H,40,43)(H,41,45)/b8-6-/t20-,22-,25-,26-,33-/m1/s1.

What are the key properties of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 751.85 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 70921448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).