ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H57F3N6O8 — CID 143353733

About ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 143353733) has the molecular formula C37H57F3N6O8 and a molecular weight of 770.89 g/mol. Its IUPAC name is ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143353733
• Molecular Formula: C37H57F3N6O8
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.42
• IUPAC Name: ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC.CC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1C=CC=CC=C1
• InChI: InChI=1S/C35H51F3N6O8.C2H6/c1-20(2)18-23(28(46)30(48)39-19-25(45)41-27(31(49)43(7)8)22-14-11-9-10-12-15-22)40-29(47)24-16-13-17-44(24)32(50)26(21(3)4)42-33(51)52-34(5,6)35(36,37)38;1-2/h9-12,14-15,20-24,26-27H,13,16-19H2,1-8H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51);1-2H3
• InChIKey: NOCREHURCWEFBU-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 143353733) is ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC.CC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1C=CC=CC=C1.

What is the InChIKey of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NOCREHURCWEFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51F3N6O8.C2H6/c1-20(2)18-23(28(46)30(48)39-19-25(45)41-27(31(49)43(7)8)22-14-11-9-10-12-15-22)40-29(47)24-16-13-17-44(24)32(50)26(21(3)4)42-33(51)52-34(5,6)35(36,37)38;1-2/h9-12,14-15,20-24,26-27H,13,16-19H2,1-8H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51);1-2H3.

What are the key properties of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 770.89 g/mol, XLogP of 3.18, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143353733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).