2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid

C18H31N3O6 — CID 144904902

IUPAC2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid
SMILESCC(=O)NCCCC(=O)NC(CCC(=O)NCCCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C18H31N3O6/c1-12(2)15(23)6-4-11-20-16(24)9-8-14(18(26)27)21-17(25)7-5-10-19-13(3)22/h12,14H,4-11H2,1-3H3,(H,19,22)(H,20,24)(H,21,25)(H,26,27)
InChIKeyIEVDOKDXWIHNSE-UHFFFAOYSA-N
MW385.46 g/mol
LogP0.37
Rot. Bonds14

About 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid

2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid (PubChem CID 144904902) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid
PubChem CID144904902
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid
SMILESCC(=O)NCCCC(=O)NC(CCC(=O)NCCCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C18H31N3O6/c1-12(2)15(23)6-4-11-20-16(24)9-8-14(18(26)27)21-17(25)7-5-10-19-13(3)22/h12,14H,4-11H2,1-3H3,(H,19,22)(H,20,24)(H,21,25)(H,26,27)
InChIKeyIEVDOKDXWIHNSE-UHFFFAOYSA-N
XLogP0.37
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
(2S)-2-(hexadecanoylamino)-5-[3-[2-[2-[3-[(5-methyl-4-oxohexanoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118581132
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990702
2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990623
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258
(2S)-2-acetamido-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 157395276

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid?
The IUPAC name of 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid (CID 144904902) is 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid is CC(=O)NCCCC(=O)NC(CCC(=O)NCCCC(=O)C(C)C)C(=O)O.
What is the InChIKey of 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid?
The InChIKey is IEVDOKDXWIHNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-12(2)15(23)6-4-11-20-16(24)9-8-14(18(26)27)21-17(25)7-5-10-19-13(3)22/h12,14H,4-11H2,1-3H3,(H,19,22)(H,20,24)(H,21,25)(H,26,27).
What are the key properties of 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid?
2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid has a molecular weight of 385.46 g/mol, XLogP of 0.37, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 144904902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).