(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide

C17H25N3O5 — CID 139443258

IUPAC(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
SMILESCC1=CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(C)C)C1=O
InChIInChI=1S/C17H25N3O5/c1-9(2)15(23)11(4)19-16(24)12(5)18-13(21)6-7-20-14(22)8-10(3)17(20)25/h8-9,11-12H,6-7H2,1-5H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1
InChIKeyAOZPVGNDXUZFQR-RYUDHWBXSA-N
MW351.40 g/mol
LogP-0.07
Rot. Bonds8

About (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide

(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide (PubChem CID 139443258) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
PubChem CID139443258
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
SMILESCC1=CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(C)C)C1=O
InChIInChI=1S/C17H25N3O5/c1-9(2)15(23)11(4)19-16(24)12(5)18-13(21)6-7-20-14(22)8-10(3)17(20)25/h8-9,11-12H,6-7H2,1-5H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1
InChIKeyAOZPVGNDXUZFQR-RYUDHWBXSA-N
XLogP-0.07
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
CID 174282283
(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155245358
ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen
CID 157026945
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
N-ethoxy-N-ethyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide
CID 175596926
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
CID 67514110
3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 67882651
2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 175366002
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide (CID 139443258) is (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide is CC1=CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(C)C)C1=O.
What is the InChIKey of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
The InChIKey is AOZPVGNDXUZFQR-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-9(2)15(23)11(4)19-16(24)12(5)18-13(21)6-7-20-14(22)8-10(3)17(20)25/h8-9,11-12H,6-7H2,1-5H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide has a molecular weight of 351.40 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide is sourced from PubChem (CID 139443258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).