3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate

C46H55N3O10 — CID 160629180

IUPAC3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NCCO)ccc1C.COC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)O)ccc1C
InChIInChI=1S/C24H30N2O5.C22H25NO5/c1-15-6-7-16(21(28)25-10-11-27)12-19(15)18-9-8-17(13-20(18)23(30)31-5)22(29)26-14-24(2,3)4;1-13-6-7-15(20(25)26)11-17(13)16-9-8-14(10-18(16)21(27)28-5)19(24)23-12-22(2,3)4/h6-9,12-13,27H,10-11,14H2,1-5H3,(H,25,28)(H,26,29);6-11H,12H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyRHRWORFENICZCS-UHFFFAOYSA-N
MW809.96 g/mol
LogP6.87
Rot. Bonds12

About 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate

3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate (PubChem CID 160629180) has the molecular formula C46H55N3O10 and a molecular weight of 809.96 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate
PubChem CID160629180
Molecular FormulaC46H55N3O10
Molecular Weight809.96 g/mol
Exact Mass809.39
IUPAC Name3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NCCO)ccc1C.COC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)O)ccc1C
InChIInChI=1S/C24H30N2O5.C22H25NO5/c1-15-6-7-16(21(28)25-10-11-27)12-19(15)18-9-8-17(13-20(18)23(30)31-5)22(29)26-14-24(2,3)4;1-13-6-7-15(20(25)26)11-17(13)16-9-8-14(10-18(16)21(27)28-5)19(24)23-12-22(2,3)4/h6-9,12-13,27H,10-11,14H2,1-5H3,(H,25,28)(H,26,29);6-11H,12H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyRHRWORFENICZCS-UHFFFAOYSA-N
XLogP6.87
TPSA197.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.96
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid
CID 91185005
3-[2-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4-methylbenzamide
CID 11314984
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(propanoylamino)phenyl]-4-methylbenzamide
CID 11259111
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(ethylcarbamoylamino)phenyl]-4-methylbenzamide
CID 11236294
3-[4-(2,2-dimethylpropylcarbamoyl)-2-methylphenyl]-6-methylpyridine-2-carboxylic acid
CID 59095928
4-[5-(ethylcarbamoyl)-2-methylphenyl]benzoic acid
CID 86221983
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195
methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 59095800
4-ethyl-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 129196340
methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate
CID 172839644
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 159660961

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate?
The IUPAC name of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate (CID 160629180) is 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate.
What is the SMILES notation for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate?
The canonical SMILES for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate is COC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NCCO)ccc1C.COC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate?
The InChIKey is RHRWORFENICZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5.C22H25NO5/c1-15-6-7-16(21(28)25-10-11-27)12-19(15)18-9-8-17(13-20(18)23(30)31-5)22(29)26-14-24(2,3)4;1-13-6-7-15(20(25)26)11-17(13)16-9-8-14(10-18(16)21(27)28-5)19(24)23-12-22(2,3)4/h6-9,12-13,27H,10-11,14H2,1-5H3,(H,25,28)(H,26,29);6-11H,12H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate?
3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate has a molecular weight of 809.96 g/mol, XLogP of 6.87, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate is sourced from PubChem (CID 160629180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).