4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid

C20H34N6O7 — CID 139455857

IUPAC4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid
SMILESC=C(N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCCCC
InChIInChI=1S/C20H34N6O7/c1-3-4-5-6-7-15(27)26-14(8-19(31)32)20(33)25-12-18(30)24-11-17(29)23-10-16(28)22-9-13(2)21/h14H,2-12,21H2,1H3,(H,22,28)(H,23,29)(H,24,30)(H,25,33)(H,26,27)(H,31,32)
InChIKeyQWLKNBOEKSQULT-UHFFFAOYSA-N
MW470.53 g/mol
LogP-2.15
Rot. Bonds17

About 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid

4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid (PubChem CID 139455857) has the molecular formula C20H34N6O7 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid
PubChem CID139455857
Molecular FormulaC20H34N6O7
Molecular Weight470.53 g/mol
Exact Mass470.25
IUPAC Name4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid
SMILESC=C(N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCCCC
InChIInChI=1S/C20H34N6O7/c1-3-4-5-6-7-15(27)26-14(8-19(31)32)20(33)25-12-18(30)24-11-17(29)23-10-16(28)22-9-13(2)21/h14H,2-12,21H2,1H3,(H,22,28)(H,23,29)(H,24,30)(H,25,33)(H,26,27)(H,31,32)
InChIKeyQWLKNBOEKSQULT-UHFFFAOYSA-N
XLogP-2.15
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 5-2.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
3-(dodecanoylamino)-4-oxoheptanoic acid
CID 157485978
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid (CID 139455857) is 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid is C=C(N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCCCC.
What is the InChIKey of 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid?
The InChIKey is QWLKNBOEKSQULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O7/c1-3-4-5-6-7-15(27)26-14(8-19(31)32)20(33)25-12-18(30)24-11-17(29)23-10-16(28)22-9-13(2)21/h14H,2-12,21H2,1H3,(H,22,28)(H,23,29)(H,24,30)(H,25,33)(H,26,27)(H,31,32).
What are the key properties of 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid?
4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid has a molecular weight of 470.53 g/mol, XLogP of -2.15, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 139455857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).