2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C40H59F3N6O8 — CID 143360607

About 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143360607) has the molecular formula C40H59F3N6O8 and a molecular weight of 808.94 g/mol. Its IUPAC name is 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 143360607
• Molecular Formula: C40H59F3N6O8
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.43
• IUPAC Name: 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C1CCCCCC1.CN(C)C(=O)C(NC(=O)CNC=O)C1=CC=CCC=C1
• InChI: InChI=1S/C26H40F3N3O5.C14H19N3O3/c1-16(33)19(15-17-12-13-17)30-22(34)20-11-8-14-32(20)23(35)21(18-9-6-4-5-7-10-18)31-24(36)37-25(2,3)26(27,28)29;1-17(2)14(20)13(16-12(19)9-15-10-18)11-7-5-3-4-6-8-11/h17-21H,4-15H2,1-3H3,(H,30,34)(H,31,36);3,5-8,10,13H,4,9H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: VFUWACAEWSPRCY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143360607) is 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C1CCCCCC1.CN(C)C(=O)C(NC(=O)CNC=O)C1=CC=CCC=C1.

What is the InChIKey of 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is VFUWACAEWSPRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3N3O5.C14H19N3O3/c1-16(33)19(15-17-12-13-17)30-22(34)20-11-8-14-32(20)23(35)21(18-9-6-4-5-7-10-18)31-24(36)37-25(2,3)26(27,28)29;1-17(2)14(20)13(16-12(19)9-15-10-18)11-7-5-3-4-6-8-11/h17-21H,4-15H2,1-3H3,(H,30,34)(H,31,36);3,5-8,10,13H,4,9H2,1-2H3,(H,15,18)(H,16,19).

What are the key properties of 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 808.94 g/mol, XLogP of 4.01, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohepta-1,3,6-trien-1-yl-2-[(2-formamidoacetyl)amino]-N,N-dimethylacetamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-cycloheptyl-2-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143360607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).