(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide

C24H38N4O3 — CID 15948559

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O)C(C)C
InChIInChI=1S/C24H38N4O3/c1-5-21(25)23(30)26-22(17(2)3)24(31)28-14-9-12-20(28)16-27(18(4)29)15-13-19-10-7-6-8-11-19/h6-8,10-11,17,20-22H,5,9,12-16,25H2,1-4H3,(H,26,30)/t20-,21-,22-/m0/s1
InChIKeyXJTRWUKAYNJQDI-FKBYEOEOSA-N
MW430.59 g/mol
LogP1.95
Rot. Bonds10

About (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide

(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide (PubChem CID 15948559) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
PubChem CID15948559
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O)C(C)C
InChIInChI=1S/C24H38N4O3/c1-5-21(25)23(30)26-22(17(2)3)24(31)28-14-9-12-20(28)16-27(18(4)29)15-13-19-10-7-6-8-11-19/h6-8,10-11,17,20-22H,5,9,12-16,25H2,1-4H3,(H,26,30)/t20-,21-,22-/m0/s1
InChIKeyXJTRWUKAYNJQDI-FKBYEOEOSA-N
XLogP1.95
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide
CID 143330095
N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide
CID 134423545
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 143330196
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide
CID 58756373
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]ethyl]pyrrolidin-1-yl]butan-2-yl]butanamide
CID 148863201
(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
N-[[1-[2-(2-aminobutanoylamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
CID 123843864
(2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide
CID 161116623
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenoxy]-N-(2-phenylethyl)benzamide
CID 157412817
1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide
CID 89323355

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide (CID 15948559) is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide is CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide?
The InChIKey is XJTRWUKAYNJQDI-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-5-21(25)23(30)26-22(17(2)3)24(31)28-14-9-12-20(28)16-27(18(4)29)15-13-19-10-7-6-8-11-19/h6-8,10-11,17,20-22H,5,9,12-16,25H2,1-4H3,(H,26,30)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide has a molecular weight of 430.59 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide is sourced from PubChem (CID 15948559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).