(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H43F3N4O6 — CID 162598979

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 162598979) has the molecular formula C27H43F3N4O6 and a molecular weight of 576.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162598979
• Molecular Formula: C27H43F3N4O6
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.31
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CC1CCN(C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C27H43F3N4O6/c1-14(2)12-16-10-11-34(18(16)22(37)32-17(13-15-8-9-15)19(35)21(31)36)23(38)20(25(3,4)5)33-24(39)40-26(6,7)27(28,29)30/h14-18,20H,8-13H2,1-7H3,(H2,31,36)(H,32,37)(H,33,39)
• InChIKey: XDKXDWXUEZTEER-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 162598979) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)CC1CCN(C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XDKXDWXUEZTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F3N4O6/c1-14(2)12-16-10-11-34(18(16)22(37)32-17(13-15-8-9-15)19(35)21(31)36)23(38)20(25(3,4)5)33-24(39)40-26(6,7)27(28,29)30/h14-18,20H,8-13H2,1-7H3,(H2,31,36)(H,32,37)(H,33,39).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 576.66 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162598979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).