sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate

C22H31Cl2N2NaO4 — CID 23681233

IUPACsodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
InChIKeyJCNPYMDDOUQTBK-UHFFFAOYSA-M
MW481.40 g/mol
LogP0.83
Rot. Bonds14

About sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate

sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate (PubChem CID 23681233) has the molecular formula C22H31Cl2N2NaO4 and a molecular weight of 481.40 g/mol. Its IUPAC name is sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate.

Molecular Properties

Compound Namesodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
PubChem CID23681233
Molecular FormulaC22H31Cl2N2NaO4
Molecular Weight481.40 g/mol
Exact Mass480.16
IUPAC Namesodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
InChIKeyJCNPYMDDOUQTBK-UHFFFAOYSA-M
XLogP0.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lorglumide
CID 3960
Loxiglumide
CID 60182
Dexloxiglumide
CID 65937
Spiroglumide
CID 65987
4-[(3,4-Dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
CID 3959
Proglumide sodium
CID 23677833
4-(3-Chloro-benzoylamino)-4-(3,3-diethyl-pentylcarbamoyl)-butyric acid
CID 44349413
3,4-dichloro-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]benzamide
CID 44269286
CR 2093
CID 131954
Lorglumide, (R)-
CID 13605417
(S)-lorglumide sodium
CID 23684984
3,4-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 40719079

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
The IUPAC name of sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate (CID 23681233) is sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate.
What is the SMILES notation for sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
The canonical SMILES for sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate is CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+].
What is the InChIKey of sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
The InChIKey is JCNPYMDDOUQTBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate has a molecular weight of 481.40 g/mol, XLogP of 0.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate is sourced from PubChem (CID 23681233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).