5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid

C37H74N2O3 — CID 174970280

IUPAC5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)N(CCCCCCC)CCCCCCC
InChIInChI=1S/C37H74N2O3/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-32-38-35(30-31-36(40)41)37(42)39(33-28-25-11-8-5-2)34-29-26-12-9-6-3/h35,38H,4-34H2,1-3H3,(H,40,41)
InChIKeyISNDYXMKVDXYPE-UHFFFAOYSA-N
MW595.01 g/mol
LogP10.84
Rot. Bonds34

About 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid

5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid (PubChem CID 174970280) has the molecular formula C37H74N2O3 and a molecular weight of 595.01 g/mol. Its IUPAC name is 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
PubChem CID174970280
Molecular FormulaC37H74N2O3
Molecular Weight595.01 g/mol
Exact Mass594.57
IUPAC Name5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)N(CCCCCCC)CCCCCCC
InChIInChI=1S/C37H74N2O3/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-32-38-35(30-31-36(40)41)37(42)39(33-28-25-11-8-5-2)34-29-26-12-9-6-3/h35,38H,4-34H2,1-3H3,(H,40,41)
InChIKeyISNDYXMKVDXYPE-UHFFFAOYSA-N
XLogP10.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
(2S)-N,N-dibutyl-2-(dodecylamino)pentanediamide
CID 129308152
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
CID 175553267
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762
5-aminooxy-5-oxo-4-(pentylamino)pentanoic acid
CID 174834752
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787

Frequently Asked Questions

What is the IUPAC name of 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid (CID 174970280) is 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)N(CCCCCCC)CCCCCCC.
What is the InChIKey of 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid?
The InChIKey is ISNDYXMKVDXYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N2O3/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-32-38-35(30-31-36(40)41)37(42)39(33-28-25-11-8-5-2)34-29-26-12-9-6-3/h35,38H,4-34H2,1-3H3,(H,40,41).
What are the key properties of 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid?
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid has a molecular weight of 595.01 g/mol, XLogP of 10.84, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid is sourced from PubChem (CID 174970280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).