CID 175765427

C33H62N2NaO5 — CID 175765427

IUPAC—
SMILESCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/C33H62N2O5.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(37)35(29(33(39)40)27-28-30(34)36)32(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H2,34,36)(H,39,40);/t29-;/m0./s1
InChIKeyOJZXQLOKZASAPE-JMAPEOGHSA-N
MW589.86 g/mol
LogP8.08
Rot. Bonds29

About CID 175765427

CID 175765427 (PubChem CID 175765427) has the molecular formula C33H62N2NaO5 and a molecular weight of 589.86 g/mol.

Molecular Properties

Compound NameCID 175765427
PubChem CID175765427
Molecular FormulaC33H62N2NaO5
Molecular Weight589.86 g/mol
Exact Mass589.46
IUPAC Name—
SMILESCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/C33H62N2O5.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(37)35(29(33(39)40)27-28-30(34)36)32(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H2,34,36)(H,39,40);/t29-;/m0./s1
InChIKeyOJZXQLOKZASAPE-JMAPEOGHSA-N
XLogP8.08
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.86
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175765431
CID 175765431
(2S)-4-amino-2-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 141234039
CID 175857713
CID 175857713
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
CID 135284923
(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 91478873
tetradecanamide
CID 175692014
CID 87899207
CID 87899207
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680

Frequently Asked Questions

What is the IUPAC name of CID 175765427?
The IUPAC name of CID 175765427 (CID 175765427) is not available.
What is the SMILES notation for CID 175765427?
The canonical SMILES for CID 175765427 is CCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na].
What is the InChIKey of CID 175765427?
The InChIKey is OJZXQLOKZASAPE-JMAPEOGHSA-N. The full InChI is InChI=1S/C33H62N2O5.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(37)35(29(33(39)40)27-28-30(34)36)32(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H2,34,36)(H,39,40);/t29-;/m0./s1.
What are the key properties of CID 175765427?
CID 175765427 has a molecular weight of 589.86 g/mol, XLogP of 8.08, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175765427 is sourced from PubChem (CID 175765427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).