tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H44F2N4O6 — CID 163877898

About tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163877898) has the molecular formula C26H44F2N4O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163877898
• Molecular Formula: C26H44F2N4O6
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C)C(=O)C(O)C(CCC)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C26H44F2N4O6/c1-10-12-16(18(33)21(35)31(9)13-11-2)29-20(34)17-14-26(27,28)15-32(17)22(36)19(24(3,4)5)30-23(37)38-25(6,7)8/h11,16-19,33H,2,10,12-15H2,1,3-9H3,(H,29,34)(H,30,37)/t16?,17-,18?,19+/m0/s1
• InChIKey: PQNNJIJCYYJWRI-VLOYRQLPSA-N
• XLogP: 2.45
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163877898) is tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCN(C)C(=O)C(O)C(CCC)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PQNNJIJCYYJWRI-VLOYRQLPSA-N. The full InChI is InChI=1S/C26H44F2N4O6/c1-10-12-16(18(33)21(35)31(9)13-11-2)29-20(34)17-14-26(27,28)15-32(17)22(36)19(24(3,4)5)30-23(37)38-25(6,7)8/h11,16-19,33H,2,10,12-15H2,1,3-9H3,(H,29,34)(H,30,37)/t16?,17-,18?,19+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 546.66 g/mol, XLogP of 2.45, 10 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)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163877898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).