22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid

C34H64N2O6 — CID 178049732

IUPAC22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
SMILESCCCCCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C34H64N2O6/c1-2-3-4-21-24-29-35-31(37)28-27-30(34(41)42)36-32(38)25-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-23-26-33(39)40/h30H,2-29H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyFZUAVRPEKRNBSO-UHFFFAOYSA-N
MW596.89 g/mol
LogP8.31
Rot. Bonds32

About 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid

22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid (PubChem CID 178049732) has the molecular formula C34H64N2O6 and a molecular weight of 596.89 g/mol. Its IUPAC name is 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid.

Molecular Properties

Compound Name22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
PubChem CID178049732
Molecular FormulaC34H64N2O6
Molecular Weight596.89 g/mol
Exact Mass596.48
IUPAC Name22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
SMILESCCCCCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C34H64N2O6/c1-2-3-4-21-24-29-35-31(37)28-27-30(34(41)42)36-32(38)25-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-23-26-33(39)40/h30H,2-29H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyFZUAVRPEKRNBSO-UHFFFAOYSA-N
XLogP8.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.89
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
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
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985

Frequently Asked Questions

What is the IUPAC name of 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid?
The IUPAC name of 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid (CID 178049732) is 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid.
What is the SMILES notation for 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid?
The canonical SMILES for 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid is CCCCCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid?
The InChIKey is FZUAVRPEKRNBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N2O6/c1-2-3-4-21-24-29-35-31(37)28-27-30(34(41)42)36-32(38)25-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-23-26-33(39)40/h30H,2-29H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42).
What are the key properties of 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid?
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid has a molecular weight of 596.89 g/mol, XLogP of 8.31, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid is sourced from PubChem (CID 178049732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).