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

C34H44F3N5O7S — CID 90854118

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

[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 90854118) has the molecular formula C34H44F3N5O7S and a molecular weight of 723.81 g/mol. Its IUPAC name is [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 90854118
• Molecular Formula: C34H44F3N5O7S
• Molecular Weight: 723.81 g/mol
• Exact Mass: 723.29
• IUPAC Name: [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate
• SMILES: CN1CCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)C[C@H]2C1=O
• InChI: InChI=1S/C34H44F3N5O7S/c1-41-14-6-3-2-5-9-22-20-33(22,31(45)40-50(47,48)24-11-12-24)39-29(43)25-18-23(19-26(25)30(41)44)49-32(46)38-27-17-21(34(35,36)37)10-13-28(27)42-15-7-4-8-16-42/h5,9-10,13,17,22-26H,2-4,6-8,11-12,14-16,18-20H2,1H3,(H,38,46)(H,39,43)(H,40,45)/t22-,23-,25-,26-,33-/m1/s1
• InChIKey: VSDHQYVDGGXIPY-RYRYWFBRSA-N
• XLogP: 4.32
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.81
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
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 [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate (CID 90854118) is [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate.

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

The canonical SMILES for [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate is CN1CCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)C[C@H]2C1=O.

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

The InChIKey is VSDHQYVDGGXIPY-RYRYWFBRSA-N. The full InChI is InChI=1S/C34H44F3N5O7S/c1-41-14-6-3-2-5-9-22-20-33(22,31(45)40-50(47,48)24-11-12-24)39-29(43)25-18-23(19-26(25)30(41)44)49-32(46)38-27-17-21(34(35,36)37)10-13-28(27)42-15-7-4-8-16-42/h5,9-10,13,17,22-26H,2-4,6-8,11-12,14-16,18-20H2,1H3,(H,38,46)(H,39,43)(H,40,45)/t22-,23-,25-,26-,33-/m1/s1.

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

[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 723.81 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 90854118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).