(2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide

C22H40N4O3 — CID 134423494

IUPAC(2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCCC1CN1C(=O)CCC1C(C)C)C(C)(C)C
InChIInChI=1S/C22H40N4O3/c1-14(2)17-10-11-18(27)26(17)13-16-9-8-12-25(16)21(29)19(22(4,5)6)24-20(28)15(3)23-7/h14-17,19,23H,8-13H2,1-7H3,(H,24,28)/t15-,16?,17?,19?/m0/s1
InChIKeyJYKHBFPDSYJRJH-KZIPQDEESA-N
MW408.59 g/mol
LogP1.76
Rot. Bonds7

About (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide

(2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide (PubChem CID 134423494) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
PubChem CID134423494
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name(2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCCC1CN1C(=O)CCC1C(C)C)C(C)(C)C
InChIInChI=1S/C22H40N4O3/c1-14(2)17-10-11-18(27)26(17)13-16-9-8-12-25(16)21(29)19(22(4,5)6)24-20(28)15(3)23-7/h14-17,19,23H,8-13H2,1-7H3,(H,24,28)/t15-,16?,17?,19?/m0/s1
InChIKeyJYKHBFPDSYJRJH-KZIPQDEESA-N
XLogP1.76
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
(2S)-N-[(2S)-1-[(2S)-2-[2-[(2-aminoacetyl)-propan-2-ylamino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 134423511
N-[3,3-dimethyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143330081
N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide
CID 25069970
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 58756396
(2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 45381787
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
(2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25071883
N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11669363
N-[1-(1-acetyl-6a-methyl-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 90836976
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide
CID 58756378

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide (CID 134423494) is (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCCC1CN1C(=O)CCC1C(C)C)C(C)(C)C.
What is the InChIKey of (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
The InChIKey is JYKHBFPDSYJRJH-KZIPQDEESA-N. The full InChI is InChI=1S/C22H40N4O3/c1-14(2)17-10-11-18(27)26(17)13-16-9-8-12-25(16)21(29)19(22(4,5)6)24-20(28)15(3)23-7/h14-17,19,23H,8-13H2,1-7H3,(H,24,28)/t15-,16?,17?,19?/m0/s1.
What are the key properties of (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide has a molecular weight of 408.59 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134423494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).