[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid

C28H28Cl2N3O7+ — CID 21153639

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid
SMILESC[N+](CCc1ccccc1)(CC(=O)NCC(N)=O)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C26H25Cl2N3O3.C2H2O4/c1-31(17-25(33)30-16-24(29)32,14-13-18-7-3-2-4-8-18)23-12-11-19(27)15-21(23)26(34)20-9-5-6-10-22(20)28;3-1(4)2(5)6/h2-12,15H,13-14,16-17H2,1H3,(H2-,29,30,32,33);(H,3,4)(H,5,6)/p+1
InChIKeyYHYLMWNJUSXOFD-UHFFFAOYSA-O
MW589.45 g/mol
LogP3.16
Rot. Bonds10

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid (PubChem CID 21153639) has the molecular formula C28H28Cl2N3O7+ and a molecular weight of 589.45 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid
PubChem CID21153639
Molecular FormulaC28H28Cl2N3O7+
Molecular Weight589.45 g/mol
Exact Mass588.13
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid
SMILESC[N+](CCc1ccccc1)(CC(=O)NCC(N)=O)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C26H25Cl2N3O3.C2H2O4/c1-31(17-25(33)30-16-24(29)32,14-13-18-7-3-2-4-8-18)23-12-11-19(27)15-21(23)26(34)20-9-5-6-10-22(20)28;3-1(4)2(5)6/h2-12,15H,13-14,16-17H2,1H3,(H2-,29,30,32,33);(H,3,4)(H,5,6)/p+1
InChIKeyYHYLMWNJUSXOFD-UHFFFAOYSA-O
XLogP3.16
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.45
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-3-phenylpropanamide
CID 24838460
2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)anilino]-2-oxoethyl]acetamide
CID 21153465
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylpropanamide
CID 15567882
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091
benzyl 2-[(2,5-dichlorobenzoyl)amino]acetate
CID 26878280
2,5-dichloro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzamide
CID 90498520
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573093
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-phenylacetamide
CID 2449630
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-phenylpropanamide
CID 113001262
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid (CID 21153639) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid is C[N+](CCc1ccccc1)(CC(=O)NCC(N)=O)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid?
The InChIKey is YHYLMWNJUSXOFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25Cl2N3O3.C2H2O4/c1-31(17-25(33)30-16-24(29)32,14-13-18-7-3-2-4-8-18)23-12-11-19(27)15-21(23)26(34)20-9-5-6-10-22(20)28;3-1(4)2(5)6/h2-12,15H,13-14,16-17H2,1H3,(H2-,29,30,32,33);(H,3,4)(H,5,6)/p+1.
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid has a molecular weight of 589.45 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[4-chloro-2-(2-chlorobenzoyl)phenyl]-methyl-(2-phenylethyl)azanium;oxalic acid is sourced from PubChem (CID 21153639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).