(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C20H36F2N4O3 — CID 70337888

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H36F2N4O3/c1-19(2,3)11-24-16(27)12(10-14(21)22)25-17(28)13-8-7-9-26(13)18(29)15(23)20(4,5)6/h12-15H,7-11,23H2,1-6H3,(H,24,27)(H,25,28)/t12-,13-,15+/m0/s1
InChIKeyYXENMJMYXYUJER-KCQAQPDRSA-N
MW418.53 g/mol
LogP1.65
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70337888) has the molecular formula C20H36F2N4O3 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID70337888
Molecular FormulaC20H36F2N4O3
Molecular Weight418.53 g/mol
Exact Mass418.28
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H36F2N4O3/c1-19(2,3)11-24-16(27)12(10-14(21)22)25-17(28)13-8-7-9-26(13)18(29)15(23)20(4,5)6/h12-15H,7-11,23H2,1-6H3,(H,24,27)(H,25,28)/t12-,13-,15+/m0/s1
InChIKeyYXENMJMYXYUJER-KCQAQPDRSA-N
XLogP1.65
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Elastins
CID 439221
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
Acetyl-Ala-Ala-Pro-Ala-trifluromethane
CID 44353386
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclopropylmethyl)pyrrolidine-2-carboxamide
CID 11151918
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 11417324
(2S,4S)-1-((S)-2-aminobutanoyl)-N-butyl-4-fluoropyrrolidine-2-carboxamide
CID 11651969
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 11450670
1-(2-Acetylamino-propionyl)-pyrrolidine-2-carboxylic acid (3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-amide
CID 21155714
Tfa-Val-Pro-Val-CF3
CID 73345742
Ac-N(Pr)Gly-Val-Pro-Val-CF3
CID 73348743
Ac-Val-Pro-Val-CF3
CID 73353306
Ac-Ala-Pro-Val-CF3
CID 73354687

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 70337888) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)CNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YXENMJMYXYUJER-KCQAQPDRSA-N. The full InChI is InChI=1S/C20H36F2N4O3/c1-19(2,3)11-24-16(27)12(10-14(21)22)25-17(28)13-8-7-9-26(13)18(29)15(23)20(4,5)6/h12-15H,7-11,23H2,1-6H3,(H,24,27)(H,25,28)/t12-,13-,15+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 1.65, 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-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70337888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).