4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid

C22H19Cl2N3O6 — CID 174289308

IUPAC4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)CCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O
InChIInChI=1S/C22H19Cl2N3O6/c23-12-1-3-16(24)14(9-12)19-5-2-13(33-19)10-26-18(4-6-20(28)29)21(30)27-17-7-8-25-11-15(17)22(31)32/h1-3,5,7-9,11,18,26H,4,6,10H2,(H,28,29)(H,31,32)(H,25,27,30)
InChIKeyUBWKPNUEJKKFAY-UHFFFAOYSA-N
MW492.32 g/mol
LogP4.31
Rot. Bonds10

About 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid

4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 174289308) has the molecular formula C22H19Cl2N3O6 and a molecular weight of 492.32 g/mol. Its IUPAC name is 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid
PubChem CID174289308
Molecular FormulaC22H19Cl2N3O6
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Name4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)CCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O
InChIInChI=1S/C22H19Cl2N3O6/c23-12-1-3-16(24)14(9-12)19-5-2-13(33-19)10-26-18(4-6-20(28)29)21(30)27-17-7-8-25-11-15(17)22(31)32/h1-3,5,7-9,11,18,26H,4,6,10H2,(H,28,29)(H,31,32)(H,25,27,30)
InChIKeyUBWKPNUEJKKFAY-UHFFFAOYSA-N
XLogP4.31
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid
CID 174289328
4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid
CID 174289486
2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid
CID 174289176
2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid
CID 174289282
2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid
CID 174289195
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66527400
2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide
CID 174288390
2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid
CID 174289479
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 2996307
3-(2,5-dichlorophenyl)pyridine-4-carboxylic acid
CID 53224000
4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 174288142
3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 167927597

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid (CID 174289308) is 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid is O=C(O)CCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is UBWKPNUEJKKFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O6/c23-12-1-3-16(24)14(9-12)19-5-2-13(33-19)10-26-18(4-6-20(28)29)21(30)27-17-7-8-25-11-15(17)22(31)32/h1-3,5,7-9,11,18,26H,4,6,10H2,(H,28,29)(H,31,32)(H,25,27,30).
What are the key properties of 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid?
4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 492.32 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 174289308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).