(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide

C18H30F3N3O4 — CID 10787654

IUPAC(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C
InChIInChI=1S/C18H30F3N3O4/c1-9(2)13(15(26)18(19,20)21)23-16(27)12-7-6-8-24(12)17(28)14(10(3)4)22-11(5)25/h9-10,12-15,26H,6-8H2,1-5H3,(H,22,25)(H,23,27)/t12-,13?,14-,15?/m0/s1
InChIKeySRXCSVYNEWUGGQ-LQULJDIASA-N
MW409.45 g/mol
LogP1.20
Rot. Bonds7

About (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 10787654) has the molecular formula C18H30F3N3O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
PubChem CID10787654
Molecular FormulaC18H30F3N3O4
Molecular Weight409.45 g/mol
Exact Mass409.22
IUPAC Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C
InChIInChI=1S/C18H30F3N3O4/c1-9(2)13(15(26)18(19,20)21)23-16(27)12-7-6-8-24(12)17(28)14(10(3)4)22-11(5)25/h9-10,12-15,26H,6-8H2,1-5H3,(H,22,25)(H,23,27)/t12-,13?,14-,15?/m0/s1
InChIKeySRXCSVYNEWUGGQ-LQULJDIASA-N
XLogP1.20
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11798296
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 54010657
[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate
CID 10768532
(2S)-1-[(2S)-3-methyl-2-[(4-methylsulfonylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11800775
1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
CID 118612270
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate
CID 10604339
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 163895120
1-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-8-phenyloctan-3-yl]pyrrolidine-2-carboxamide;N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-8-phenyloctan-3-yl]-1-[(2S)-3-methyl-2-(2-oxopropanoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 158221802
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide (CID 10787654) is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is SRXCSVYNEWUGGQ-LQULJDIASA-N. The full InChI is InChI=1S/C18H30F3N3O4/c1-9(2)13(15(26)18(19,20)21)23-16(27)12-7-6-8-24(12)17(28)14(10(3)4)22-11(5)25/h9-10,12-15,26H,6-8H2,1-5H3,(H,22,25)(H,23,27)/t12-,13?,14-,15?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10787654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).