3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid

C20H19Cl2N5O6 — CID 22608350

IUPAC3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C20H19Cl2N5O6/c21-12-2-9(3-13(22)6-12)15(7-17(29)30)27-16(28)8-25-18(31)10-1-11(19(32)33)5-14(4-10)26-20(23)24/h1-6,15H,7-8H2,(H,25,31)(H,27,28)(H,29,30)(H,32,33)(H4,23,24,26)
InChIKeyNXCADQJLHKUYAV-UHFFFAOYSA-N
MW496.31 g/mol
LogP1.66
Rot. Bonds9

About 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid

3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid (PubChem CID 22608350) has the molecular formula C20H19Cl2N5O6 and a molecular weight of 496.31 g/mol. Its IUPAC name is 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid
PubChem CID22608350
Molecular FormulaC20H19Cl2N5O6
Molecular Weight496.31 g/mol
Exact Mass495.07
IUPAC Name3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C20H19Cl2N5O6/c21-12-2-9(3-13(22)6-12)15(7-17(29)30)27-16(28)8-25-18(31)10-1-11(19(32)33)5-14(4-10)26-20(23)24/h1-6,15H,7-8H2,(H,25,31)(H,27,28)(H,29,30)(H,32,33)(H4,23,24,26)
InChIKeyNXCADQJLHKUYAV-UHFFFAOYSA-N
XLogP1.66
TPSA197.20 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.31
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745323
3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745254
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid
CID 70059396
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid
CID 20745194
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid?
The IUPAC name of 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid (CID 22608350) is 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid.
What is the SMILES notation for 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid?
The canonical SMILES for 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid is NC(N)=Nc1cc(C(=O)O)cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid?
The InChIKey is NXCADQJLHKUYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O6/c21-12-2-9(3-13(22)6-12)15(7-17(29)30)27-16(28)8-25-18(31)10-1-11(19(32)33)5-14(4-10)26-20(23)24/h1-6,15H,7-8H2,(H,25,31)(H,27,28)(H,29,30)(H,32,33)(H4,23,24,26).
What are the key properties of 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid?
3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid has a molecular weight of 496.31 g/mol, XLogP of 1.66, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid is sourced from PubChem (CID 22608350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).