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

C20H36F2N4O3 — CID 70337178

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H36F2N4O3/c1-12(2)8-9-24-17(27)13(11-15(21)22)25-18(28)14-7-6-10-26(14)19(29)16(23)20(3,4)5/h12-16H,6-11,23H2,1-5H3,(H,24,27)(H,25,28)/t13-,14-,16+/m0/s1
InChIKeyZARVRQLEYOXNKJ-OFQRWUPVSA-N
MW418.53 g/mol
LogP1.65
Rot. Bonds9

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

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70337178) 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)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID70337178
Molecular FormulaC20H36F2N4O3
Molecular Weight418.53 g/mol
Exact Mass418.28
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H36F2N4O3/c1-12(2)8-9-24-17(27)13(11-15(21)22)25-18(28)14-7-6-10-26(14)19(29)16(23)20(3,4)5/h12-16H,6-11,23H2,1-5H3,(H,24,27)(H,25,28)/t13-,14-,16+/m0/s1
InChIKeyZARVRQLEYOXNKJ-OFQRWUPVSA-N
XLogP1.65
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
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)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Elastins
CID 439221
L-valyl-L-proline hexylamide
CID 11623539
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
(2S)-aminobutyryl-L-proline-(2S)-methylbutylamide
CID 11623159
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
(S)-1-((S)-2-amino-3-methylbutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 9970317
Pareptide
CID 10086055
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 70337178) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)CCNC(=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)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZARVRQLEYOXNKJ-OFQRWUPVSA-N. The full InChI is InChI=1S/C20H36F2N4O3/c1-12(2)8-9-24-17(27)13(11-15(21)22)25-18(28)14-7-6-10-26(14)19(29)16(23)20(3,4)5/h12-16H,6-11,23H2,1-5H3,(H,24,27)(H,25,28)/t13-,14-,16+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 1.65, 9 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)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70337178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).