(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C25H31F2N3O3 — CID 166535858

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C25H31F2N3O3/c1-14(15-8-10-16(11-9-15)21-18(26)6-5-7-19(21)27)29-23(32)20-12-17(31)13-30(20)24(33)22(28)25(2,3)4/h5-11,14,17,20,22,31H,12-13,28H2,1-4H3,(H,29,32)/t14-,17+,20-,22+/m0/s1
InChIKeyRZKJMVWIRORFGF-WYGDDPHOSA-N
MW459.54 g/mol
LogP3.14
Rot. Bonds5

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166535858) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID166535858
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C25H31F2N3O3/c1-14(15-8-10-16(11-9-15)21-18(26)6-5-7-19(21)27)29-23(32)20-12-17(31)13-30(20)24(33)22(28)25(2,3)4/h5-11,14,17,20,22,31H,12-13,28H2,1-4H3,(H,29,32)/t14-,17+,20-,22+/m0/s1
InChIKeyRZKJMVWIRORFGF-WYGDDPHOSA-N
XLogP3.14
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209
(2S,4R)-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167239061
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 174309024
1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 153398612
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170699754
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methylidene-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175921446
(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438464
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170329705
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166535858) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RZKJMVWIRORFGF-WYGDDPHOSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-14(15-8-10-16(11-9-15)21-18(26)6-5-7-19(21)27)29-23(32)20-12-17(31)13-30(20)24(33)22(28)25(2,3)4/h5-11,14,17,20,22,31H,12-13,28H2,1-4H3,(H,29,32)/t14-,17+,20-,22+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).