(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide

C26H38F3N3O4 — CID 163680501

IUPAC(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide
SMILESCC1(C[C@H](CC(=O)C(CC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]2CC(C)(C)NC2=O)CC1
InChIInChI=1S/C26H38F3N3O4/c1-23(2,3)18(11-20(34)26(27,28)29)19(33)10-16(13-25(6)7-8-25)21(35)31-17(14-30)9-15-12-24(4,5)32-22(15)36/h15-18H,7-13H2,1-6H3,(H,31,35)(H,32,36)/t15-,16+,17+,18?/m1/s1
InChIKeyJKKMUUKCDSUOEH-KKSQLVLISA-N
MW513.60 g/mol
LogP4.25
Rot. Bonds11

About (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide

(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide (PubChem CID 163680501) has the molecular formula C26H38F3N3O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide.

Molecular Properties

Compound Name(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide
PubChem CID163680501
Molecular FormulaC26H38F3N3O4
Molecular Weight513.60 g/mol
Exact Mass513.28
IUPAC Name(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide
SMILESCC1(C[C@H](CC(=O)C(CC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]2CC(C)(C)NC2=O)CC1
InChIInChI=1S/C26H38F3N3O4/c1-23(2,3)18(11-20(34)26(27,28)29)19(33)10-16(13-25(6)7-8-25)21(35)31-17(14-30)9-15-12-24(4,5)32-22(15)36/h15-18H,7-13H2,1-6H3,(H,31,35)(H,32,36)/t15-,16+,17+,18?/m1/s1
InChIKeyJKKMUUKCDSUOEH-KKSQLVLISA-N
XLogP4.25
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide?
The IUPAC name of (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide (CID 163680501) is (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide.
What is the SMILES notation for (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide?
The canonical SMILES for (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide is CC1(C[C@H](CC(=O)C(CC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]2CC(C)(C)NC2=O)CC1.
What is the InChIKey of (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide?
The InChIKey is JKKMUUKCDSUOEH-KKSQLVLISA-N. The full InChI is InChI=1S/C26H38F3N3O4/c1-23(2,3)18(11-20(34)26(27,28)29)19(33)10-16(13-25(6)7-8-25)21(35)31-17(14-30)9-15-12-24(4,5)32-22(15)36/h15-18H,7-13H2,1-6H3,(H,31,35)(H,32,36)/t15-,16+,17+,18?/m1/s1.
What are the key properties of (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide?
(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide has a molecular weight of 513.60 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide is sourced from PubChem (CID 163680501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).