2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate

C52H53Cl2N5O9 — CID 90861993

IUPAC2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1.Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)C(=O)O.Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C25H24ClN3O4.C19H22N2O3.C8H7ClO2/c1-14-5-4-6-19(26)22(14)24(31)29-20(25(32)33)13-17-7-9-18(10-8-17)28-23(30)21-15(2)11-12-27-16(21)3;1-12-9-10-20-14(3)17(12)18(22)21-16-7-5-15(6-8-16)11-13(2)19(23)24-4;1-5-3-2-4-6(9)7(5)8(10)11/h4-12,20H,13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33);5-10,13H,11H2,1-4H3,(H,21,22);2-4H,1H3,(H,10,11)
InChIKeyIPAOIBZOERJZPY-UHFFFAOYSA-N
MW962.93 g/mol
LogP9.99
Rot. Bonds13

About 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate

2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate (PubChem CID 90861993) has the molecular formula C52H53Cl2N5O9 and a molecular weight of 962.93 g/mol. Its IUPAC name is 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate
PubChem CID90861993
Molecular FormulaC52H53Cl2N5O9
Molecular Weight962.93 g/mol
Exact Mass961.32
IUPAC Name2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1.Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)C(=O)O.Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C25H24ClN3O4.C19H22N2O3.C8H7ClO2/c1-14-5-4-6-19(26)22(14)24(31)29-20(25(32)33)13-17-7-9-18(10-8-17)28-23(30)21-15(2)11-12-27-16(21)3;1-12-9-10-20-14(3)17(12)18(22)21-16-7-5-15(6-8-16)11-13(2)19(23)24-4;1-5-3-2-4-6(9)7(5)8(10)11/h4-12,20H,13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33);5-10,13H,11H2,1-4H3,(H,21,22);2-4H,1H3,(H,10,11)
InChIKeyIPAOIBZOERJZPY-UHFFFAOYSA-N
XLogP9.99
TPSA213.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.93
LogP ≤ 59.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(2,4-dimethyl-pyridine-3-carbonyl)-amino]-propionic acid
CID 44461422
2-[(2-Chloro-6-methylbenzoyl)amino]-3-[4-[[2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]propanoic acid;methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 161784262
2-[(2,6-Dichlorobenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 18332546
2-[(2-Chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 20653510
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 20711837
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 20711845
methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 25054608
methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate
CID 59332938
5-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 60067272
methyl N-[4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68413598
methyl N-[4-[1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68413599
5'-[(2-Chloroisonicotinoyl)amino]-2'-methyl-1,1'-biphenyl-4-carboxylic acid Methyl 5'-[(2-chloroisonicotinoyl)amino]-2'-methyl-1,1'-biphenyl-4-carboxylate
CID 86595280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate?
The IUPAC name of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate (CID 90861993) is 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate?
The canonical SMILES for 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1.Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)C(=O)O.Cc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate?
The InChIKey is IPAOIBZOERJZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4.C19H22N2O3.C8H7ClO2/c1-14-5-4-6-19(26)22(14)24(31)29-20(25(32)33)13-17-7-9-18(10-8-17)28-23(30)21-15(2)11-12-27-16(21)3;1-12-9-10-20-14(3)17(12)18(22)21-16-7-5-15(6-8-16)11-13(2)19(23)24-4;1-5-3-2-4-6(9)7(5)8(10)11/h4-12,20H,13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33);5-10,13H,11H2,1-4H3,(H,21,22);2-4H,1H3,(H,10,11).
What are the key properties of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate?
2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate has a molecular weight of 962.93 g/mol, XLogP of 9.99, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 90861993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).