(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C25H34F3N5O6 — CID 68569278

IUPAC(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(O)c1nnc(-c2ccccc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N5O4.C2HF3O2/c1-13(2)17(24)23(31)28-12-8-11-16(28)20(30)25-18(14(3)4)19(29)22-27-26-21(32-22)15-9-6-5-7-10-15;3-2(4,5)1(6)7/h5-7,9-10,13-14,16-19,29H,8,11-12,24H2,1-4H3,(H,25,30);(H,6,7)/t16-,17+,18?,19?;/m1./s1
InChIKeyDPMIGUUBAMVHIB-BDPVPWERSA-N
MW557.57 g/mol
LogP2.52
Rot. Bonds8

About (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68569278) has the molecular formula C25H34F3N5O6 and a molecular weight of 557.57 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68569278
Molecular FormulaC25H34F3N5O6
Molecular Weight557.57 g/mol
Exact Mass557.25
IUPAC Name(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(O)c1nnc(-c2ccccc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N5O4.C2HF3O2/c1-13(2)17(24)23(31)28-12-8-11-16(28)20(30)25-18(14(3)4)19(29)22-27-26-21(32-22)15-9-6-5-7-10-15;3-2(4,5)1(6)7/h5-7,9-10,13-14,16-19,29H,8,11-12,24H2,1-4H3,(H,25,30);(H,6,7)/t16-,17+,18?,19?;/m1./s1
InChIKeyDPMIGUUBAMVHIB-BDPVPWERSA-N
XLogP2.52
TPSA171.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71001749
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
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
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18224460
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11758030
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 70045926
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 165362024

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68569278) is (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C(NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(O)c1nnc(-c2ccccc2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DPMIGUUBAMVHIB-BDPVPWERSA-N. The full InChI is InChI=1S/C23H33N5O4.C2HF3O2/c1-13(2)17(24)23(31)28-12-8-11-16(28)20(30)25-18(14(3)4)19(29)22-27-26-21(32-22)15-9-6-5-7-10-15;3-2(4,5)1(6)7/h5-7,9-10,13-14,16-19,29H,8,11-12,24H2,1-4H3,(H,25,30);(H,6,7)/t16-,17+,18?,19?;/m1./s1.
What are the key properties of (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68569278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).