tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C28H42F2N4O6 — CID 70064595

About tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70064595) has the molecular formula C28H42F2N4O6 and a molecular weight of 568.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 70064595
• Molecular Formula: C28H42F2N4O6
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CNC(=O)C(F)(F)[C@H](O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H42F2N4O6/c1-17(2)15-20(33-26(39)40-27(3,4)5)24(37)34-14-10-13-21(34)23(36)32-19(16-18-11-8-7-9-12-18)22(35)28(29,30)25(38)31-6/h7-9,11-12,17,19-22,35H,10,13-16H2,1-6H3,(H,31,38)(H,32,36)(H,33,39)/t19?,20-,21-,22+/m0/s1
• InChIKey: OPFRGBSWOISTSM-GEIYVISESA-N
• XLogP: 2.39
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70064595) is tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CNC(=O)C(F)(F)[C@H](O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is OPFRGBSWOISTSM-GEIYVISESA-N. The full InChI is InChI=1S/C28H42F2N4O6/c1-17(2)15-20(33-26(39)40-27(3,4)5)24(37)34-14-10-13-21(34)23(36)32-19(16-18-11-8-7-9-12-18)22(35)28(29,30)25(38)31-6/h7-9,11-12,17,19-22,35H,10,13-16H2,1-6H3,(H,31,38)(H,32,36)(H,33,39)/t19?,20-,21-,22+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 568.66 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70064595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).