2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid

C17H24N4O7 — CID 135272526

IUPAC2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C17H24N4O7/c1-11(17(27)28)20-14(24)10-19-13(23)5-3-2-4-12(22)18-8-9-21-15(25)6-7-16(21)26/h6-7,11H,2-5,8-10H2,1H3,(H,18,22)(H,19,23)(H,20,24)(H,27,28)
InChIKeyVCDOLNBFTIYORD-UHFFFAOYSA-N
MW396.40 g/mol
LogP-1.71
Rot. Bonds12

About 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid

2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 135272526) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
PubChem CID135272526
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Name2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C17H24N4O7/c1-11(17(27)28)20-14(24)10-19-13(23)5-3-2-4-12(22)18-8-9-21-15(25)6-7-16(21)26/h6-7,11H,2-5,8-10H2,1H3,(H,18,22)(H,19,23)(H,20,24)(H,27,28)
InChIKeyVCDOLNBFTIYORD-UHFFFAOYSA-N
XLogP-1.71
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-1.71
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'}

Analyze 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
CID 174218902
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
(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-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 175693527
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen
CID 171831175
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-3-methyl-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 171416840

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid (CID 135272526) is 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid is CC(NC(=O)CNC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is VCDOLNBFTIYORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-11(17(27)28)20-14(24)10-19-13(23)5-3-2-4-12(22)18-8-9-21-15(25)6-7-16(21)26/h6-7,11H,2-5,8-10H2,1H3,(H,18,22)(H,19,23)(H,20,24)(H,27,28).
What are the key properties of 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid?
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of -1.71, 12 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]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 135272526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).