(1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid

C28H50N2O7 — CID 143864228

IUPAC(1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)N[C@]1(C(=O)O)CC1CC(=O)NCCO
InChIInChI=1S/C28H50N2O7/c31-20-19-29-25(33)21-23-22-28(23,27(36)37)30-24(32)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26(34)35/h23,31H,1-22H2,(H,29,33)(H,30,32)(H,34,35)(H,36,37)/t23?,28-/m1/s1
InChIKeyODNBUTXDSKDRRF-GBAZGAGXSA-N
MW526.72 g/mol
LogP4.55
Rot. Bonds25

About (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid

(1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid (PubChem CID 143864228) has the molecular formula C28H50N2O7 and a molecular weight of 526.72 g/mol. Its IUPAC name is (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid
PubChem CID143864228
Molecular FormulaC28H50N2O7
Molecular Weight526.72 g/mol
Exact Mass526.36
IUPAC Name(1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)N[C@]1(C(=O)O)CC1CC(=O)NCCO
InChIInChI=1S/C28H50N2O7/c31-20-19-29-25(33)21-23-22-28(23,27(36)37)30-24(32)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26(34)35/h23,31H,1-22H2,(H,29,33)(H,30,32)(H,34,35)(H,36,37)/t23?,28-/m1/s1
InChIKeyODNBUTXDSKDRRF-GBAZGAGXSA-N
XLogP4.55
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

9-(2-hydroxyethylamino)-9-oxononanoic acid
CID 57483082
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
10-[3-(dimethylamino)propylamino]-10-oxodecanoic acid
CID 51038580
N-(2-hydroxyethyl)heptadecanamide
CID 14455158
N-(2-hydroxyethyl)pentacosanamide
CID 14455162
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800
5-(5-hydroxypentylamino)pentanoic acid
CID 107318223
4-[4-[13-(2-hydroxyethylamino)tridecylamino]butylamino]butanoic acid
CID 141446490
20-(ethylamino)-20-oxoicosanoic acid
CID 59533791

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid (CID 143864228) is (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)N[C@]1(C(=O)O)CC1CC(=O)NCCO.
What is the InChIKey of (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The InChIKey is ODNBUTXDSKDRRF-GBAZGAGXSA-N. The full InChI is InChI=1S/C28H50N2O7/c31-20-19-29-25(33)21-23-22-28(23,27(36)37)30-24(32)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26(34)35/h23,31H,1-22H2,(H,29,33)(H,30,32)(H,34,35)(H,36,37)/t23?,28-/m1/s1.
What are the key properties of (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid?
(1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid has a molecular weight of 526.72 g/mol, XLogP of 4.55, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(19-carboxynonadecanoylamino)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143864228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).