(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide

C13H15N3O4 — CID 59248174

IUPAC(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide
SMILESC#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NC
InChIInChI=1S/C13H15N3O4/c1-3-4-9(13(20)14-2)15-10(17)7-8-16-11(18)5-6-12(16)19/h1,5-6,9H,4,7-8H2,2H3,(H,14,20)(H,15,17)/t9-/m0/s1
InChIKeyPGNAGPKCSOETHD-VIFPVBQESA-N
MW277.28 g/mol
LogP-1.44
Rot. Bonds6

About (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide

(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide (PubChem CID 59248174) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide
PubChem CID59248174
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide
SMILESC#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NC
InChIInChI=1S/C13H15N3O4/c1-3-4-9(13(20)14-2)15-10(17)7-8-16-11(18)5-6-12(16)19/h1,5-6,9H,4,7-8H2,2H3,(H,14,20)(H,15,17)/t9-/m0/s1
InChIKeyPGNAGPKCSOETHD-VIFPVBQESA-N
XLogP-1.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-prop-2-ynylpropanamide
CID 10149082
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne
CID 144673873
(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155245358
2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane
CID 162192189
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]-N-methylpropanamide
CID 71127231
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
3-(2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide
CID 135303547
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide
CID 129198430
tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 175959359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide?
The IUPAC name of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide (CID 59248174) is (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide.
What is the SMILES notation for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide?
The canonical SMILES for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide is C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NC.
What is the InChIKey of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide?
The InChIKey is PGNAGPKCSOETHD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-4-9(13(20)14-2)15-10(17)7-8-16-11(18)5-6-12(16)19/h1,5-6,9H,4,7-8H2,2H3,(H,14,20)(H,15,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide?
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide has a molecular weight of 277.28 g/mol, XLogP of -1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide is sourced from PubChem (CID 59248174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).