5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid

C38H40N2O8 — CID 71088545

IUPAC5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid
SMILESCCC(C)(C)Nc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)C(C)(C)CC)c(C(=O)O)c4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C38H40N2O8/c1-7-37(3,4)33(41)29-19-17-27(21-31(29)35(43)44)48-28-18-20-30(32(22-28)36(45)46)34(42)39-23-9-13-25(14-10-23)47-26-15-11-24(12-16-26)40-38(5,6)8-2/h9-22,40H,7-8H2,1-6H3,(H,39,42)(H,43,44)(H,45,46)
InChIKeyDAXQKYLJTPCGSW-UHFFFAOYSA-N
MW652.74 g/mol
LogP9.14
Rot. Bonds14

About 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid

5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid (PubChem CID 71088545) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid
PubChem CID71088545
Molecular FormulaC38H40N2O8
Molecular Weight652.74 g/mol
Exact Mass652.28
IUPAC Name5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid
SMILESCCC(C)(C)Nc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)C(C)(C)CC)c(C(=O)O)c4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C38H40N2O8/c1-7-37(3,4)33(41)29-19-17-27(21-31(29)35(43)44)48-28-18-20-30(32(22-28)36(45)46)34(42)39-23-9-13-25(14-10-23)47-26-15-11-24(12-16-26)40-38(5,6)8-2/h9-22,40H,7-8H2,1-6H3,(H,39,42)(H,43,44)(H,45,46)
InChIKeyDAXQKYLJTPCGSW-UHFFFAOYSA-N
XLogP9.14
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 1249686
4-(2-methylbutan-2-ylcarbamoyl)-6-[[4-(2-methylbutan-2-yl)phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 144585610
4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid
CID 9323674
2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one
CID 166688692
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide
CID 157071232
4-acetamido-1-hydroxy-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]naphthalene-2-carboxamide
CID 3901259
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784713
2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid?
The IUPAC name of 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid (CID 71088545) is 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid.
What is the SMILES notation for 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid?
The canonical SMILES for 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid is CCC(C)(C)Nc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)C(C)(C)CC)c(C(=O)O)c4)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid?
The InChIKey is DAXQKYLJTPCGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-7-37(3,4)33(41)29-19-17-27(21-31(29)35(43)44)48-28-18-20-30(32(22-28)36(45)46)34(42)39-23-9-13-25(14-10-23)47-26-15-11-24(12-16-26)40-38(5,6)8-2/h9-22,40H,7-8H2,1-6H3,(H,39,42)(H,43,44)(H,45,46).
What are the key properties of 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid?
5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid has a molecular weight of 652.74 g/mol, XLogP of 9.14, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-4-[[4-[4-(2-methylbutan-2-ylamino)phenoxy]phenyl]carbamoyl]phenoxy]-2-(2,2-dimethylbutanoyl)benzoic acid is sourced from PubChem (CID 71088545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).