tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H40F2N4O6 — CID 70904943

About tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70904943) has the molecular formula C24H40F2N4O6 and a molecular weight of 518.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70904943
• Molecular Formula: C24H40F2N4O6
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC
• InChI: InChI=1S/C24H40F2N4O6/c1-9-11-14(16(31)19(33)27-10-2)28-18(32)15-12-24(25,26)13-30(15)20(34)17(22(3,4)5)29-21(35)36-23(6,7)8/h14-15,17H,9-13H2,1-8H3,(H,27,33)(H,28,32)(H,29,35)/t14?,15-,17+/m0/s1
• InChIKey: QLSLOJAMIMDWCF-IGGKNEPZSA-N
• XLogP: 2.15
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.15
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 tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70904943) is tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QLSLOJAMIMDWCF-IGGKNEPZSA-N. The full InChI is InChI=1S/C24H40F2N4O6/c1-9-11-14(16(31)19(33)27-10-2)28-18(32)15-12-24(25,26)13-30(15)20(34)17(22(3,4)5)29-21(35)36-23(6,7)8/h14-15,17H,9-13H2,1-8H3,(H,27,33)(H,28,32)(H,29,35)/t14?,15-,17+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 518.60 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[1-(ethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70904943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).