5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid

C22H36N2O8 — CID 158553566

IUPAC5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
SMILESCCC(CCCCNC(=O)CCC(NC(=O)CCC(CC(C)=O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C22H36N2O8/c1-4-16(15(3)26)7-5-6-12-23-19(27)11-9-18(22(31)32)24-20(28)10-8-17(21(29)30)13-14(2)25/h16-18H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKeyFIEIHVOSMPKYGM-UHFFFAOYSA-N
MW456.54 g/mol
LogP1.70
Rot. Bonds18

About 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid

5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid (PubChem CID 158553566) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
PubChem CID158553566
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Name5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
SMILESCCC(CCCCNC(=O)CCC(NC(=O)CCC(CC(C)=O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C22H36N2O8/c1-4-16(15(3)26)7-5-6-12-23-19(27)11-9-18(22(31)32)24-20(28)10-8-17(21(29)30)13-14(2)25/h16-18H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKeyFIEIHVOSMPKYGM-UHFFFAOYSA-N
XLogP1.70
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
(2R,7S)-2-[3-[[(5S)-6-[[(5R)-5-acetyl-7-oxooctyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 160685418
(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 159829313
5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid
CID 126757815
5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid
CID 162245829
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 162098602
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid?
The IUPAC name of 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid (CID 158553566) is 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid.
What is the SMILES notation for 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid?
The canonical SMILES for 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid is CCC(CCCCNC(=O)CCC(NC(=O)CCC(CC(C)=O)C(=O)O)C(=O)O)C(C)=O.
What is the InChIKey of 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid?
The InChIKey is FIEIHVOSMPKYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-4-16(15(3)26)7-5-6-12-23-19(27)11-9-18(22(31)32)24-20(28)10-8-17(21(29)30)13-14(2)25/h16-18H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32).
What are the key properties of 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid?
5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid has a molecular weight of 456.54 g/mol, XLogP of 1.70, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid is sourced from PubChem (CID 158553566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).