(2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide

C28H35F5N4O6 — CID 177280036

About (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide

(2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide (PubChem CID 177280036) has the molecular formula C28H35F5N4O6 and a molecular weight of 618.60 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide
• PubChem CID: 177280036
• Molecular Formula: C28H35F5N4O6
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.25
• IUPAC Name: (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC[C@@H](C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F
• InChI: InChI=1S/C28H35F5N4O6/c1-14(2)23(36-27(42)28(31,32)33)26(41)37-9-7-15(3)10-20(37)25(40)35-19(11-16-6-8-34-24(16)39)21(38)13-43-22-5-4-17(29)12-18(22)30/h4-5,12,14-16,19-20,23H,6-11,13H2,1-3H3,(H,34,39)(H,35,40)(H,36,42)/t15-,16+,19+,20+,23+/m1/s1
• InChIKey: LNISHVPBQJMGIV-CNMUXDRCSA-N
• XLogP: 2.25
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide (CID 177280036) is (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC[C@@H](C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F.

What is the InChIKey of (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide?

The InChIKey is LNISHVPBQJMGIV-CNMUXDRCSA-N. The full InChI is InChI=1S/C28H35F5N4O6/c1-14(2)23(36-27(42)28(31,32)33)26(41)37-9-7-15(3)10-20(37)25(40)35-19(11-16-6-8-34-24(16)39)21(38)13-43-22-5-4-17(29)12-18(22)30/h4-5,12,14-16,19-20,23H,6-11,13H2,1-3H3,(H,34,39)(H,35,40)(H,36,42)/t15-,16+,19+,20+,23+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide?

(2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide has a molecular weight of 618.60 g/mol, XLogP of 2.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 177280036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).