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

C25H31F2N3O2 — CID 166535247

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C25H31F2N3O2/c1-15(16-10-12-17(13-11-16)21-18(26)7-5-8-19(21)27)29-23(31)20-9-6-14-30(20)24(32)22(28)25(2,3)4/h5,7-8,10-13,15,20,22H,6,9,14,28H2,1-4H3,(H,29,31)/t15-,20-,22+/m0/s1
InChIKeyVJZYLFUXTJBKDF-GJULWVSJSA-N
MW443.54 g/mol
LogP4.17
Rot. Bonds5

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

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535247) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166535247
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C25H31F2N3O2/c1-15(16-10-12-17(13-11-16)21-18(26)7-5-8-19(21)27)29-23(31)20-9-6-14-30(20)24(32)22(28)25(2,3)4/h5,7-8,10-13,15,20,22H,6,9,14,28H2,1-4H3,(H,29,31)/t15-,20-,22+/m0/s1
InChIKeyVJZYLFUXTJBKDF-GJULWVSJSA-N
XLogP4.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996473
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166536192
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 166535409
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal
CID 166535542
tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166536117
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535304
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
1-acetyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 86922947

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535247) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VJZYLFUXTJBKDF-GJULWVSJSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-15(16-10-12-17(13-11-16)21-18(26)7-5-8-19(21)27)29-23(31)20-9-6-14-30(20)24(32)22(28)25(2,3)4/h5,7-8,10-13,15,20,22H,6,9,14,28H2,1-4H3,(H,29,31)/t15-,20-,22+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).