(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide

C21H36N4O4 — CID 126589478

IUPAC(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide
SMILESC=C1CC(C(C)(CC)CC)C(=O)N1CCCC(=O)N[C@@H](CC)C(=O)NCC(N)=O
InChIInChI=1S/C21H36N4O4/c1-6-16(19(28)23-13-17(22)26)24-18(27)10-9-11-25-14(4)12-15(20(25)29)21(5,7-2)8-3/h15-16H,4,6-13H2,1-3,5H3,(H2,22,26)(H,23,28)(H,24,27)/t15?,16-/m0/s1
InChIKeyBLPIPRFEEGZAIM-LYKKTTPLSA-N
MW408.54 g/mol
LogP1.45
Rot. Bonds12

About (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide

(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide (PubChem CID 126589478) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide
PubChem CID126589478
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide
SMILESC=C1CC(C(C)(CC)CC)C(=O)N1CCCC(=O)N[C@@H](CC)C(=O)NCC(N)=O
InChIInChI=1S/C21H36N4O4/c1-6-16(19(28)23-13-17(22)26)24-18(27)10-9-11-25-14(4)12-15(20(25)29)21(5,7-2)8-3/h15-16H,4,6-13H2,1-3,5H3,(H2,22,26)(H,23,28)(H,24,27)/t15?,16-/m0/s1
InChIKeyBLPIPRFEEGZAIM-LYKKTTPLSA-N
XLogP1.45
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Methyl-3-(2-methylpropyl)-2-oxo-3-(propen-2-yl)-1-pyrrolidineacetamide
CID 53731361
2-[3-(2-Methylpropyl)-2-oxo-3-prop-1-en-2-ylpyrrolidin-1-yl]propanamide
CID 57059453
N-[2-[2-[(3,3-dimethyl-2-methylidenebutyl)amino]hex-1-en-3-ylamino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide
CID 126560424
N-[7-[2-(2,4-dimethylhexan-3-yl)pyrrolidin-1-yl]-3-methyloct-7-en-4-yl]-2-(ethenylamino)-N,3-dimethylbutanamide
CID 132172402
(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-2-[[(3S)-3,4-dimethylpent-1-en-2-yl]-methylamino]propanoyl]amino]but-1-en-2-yl]amino]propanoyl]-methylamino]-N,4-dimethyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]pentanamide
CID 132215301
3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide
CID 135259419
N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide
CID 138459913
N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
CID 139456267
3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 142109829
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen
CID 142558098
N,3,3-trimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)butanamide
CID 142813610
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide
CID 142874376

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide (CID 126589478) is (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide is C=C1CC(C(C)(CC)CC)C(=O)N1CCCC(=O)N[C@@H](CC)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide?
The InChIKey is BLPIPRFEEGZAIM-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-6-16(19(28)23-13-17(22)26)24-18(27)10-9-11-25-14(4)12-15(20(25)29)21(5,7-2)8-3/h15-16H,4,6-13H2,1-3,5H3,(H2,22,26)(H,23,28)(H,24,27)/t15?,16-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide?
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide has a molecular weight of 408.54 g/mol, XLogP of 1.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide is sourced from PubChem (CID 126589478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).