2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid

C18H28N4O6 — CID 175412635

IUPAC2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)CCCCCNCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C18H28N4O6/c1-12(17(26)21-13(2)18(27)28)20-14(23)6-4-3-5-9-19-10-11-22-15(24)7-8-16(22)25/h7-8,12-13,19H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,26)(H,27,28)
InChIKeyMHVZIZHMDZIOBI-UHFFFAOYSA-N
MW396.44 g/mol
LogP-0.84
Rot. Bonds13

About 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid

2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid (PubChem CID 175412635) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
PubChem CID175412635
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)CCCCCNCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C18H28N4O6/c1-12(17(26)21-13(2)18(27)28)20-14(23)6-4-3-5-9-19-10-11-22-15(24)7-8-16(22)25/h7-8,12-13,19H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,26)(H,27,28)
InChIKeyMHVZIZHMDZIOBI-UHFFFAOYSA-N
XLogP-0.84
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
(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
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 175366002
(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 155444740
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid
CID 169179798
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
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
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid (CID 175412635) is 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid is CC(NC(=O)C(C)NC(=O)CCCCCNCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid?
The InChIKey is MHVZIZHMDZIOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-12(17(26)21-13(2)18(27)28)20-14(23)6-4-3-5-9-19-10-11-22-15(24)7-8-16(22)25/h7-8,12-13,19H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,26)(H,27,28).
What are the key properties of 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid?
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid has a molecular weight of 396.44 g/mol, XLogP of -0.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 175412635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).