4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid

C32H39N3O7 — CID 155558481

IUPAC4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(N)c(OC(C)C)c2)c(OCC(C)C)c1
InChIInChI=1S/C32H39N3O7/c1-18(2)16-40-28-14-22(31(37)35-26-12-9-23(32(38)39)15-29(26)41-17-19(3)4)8-11-25(28)34-30(36)21-7-10-24(33)27(13-21)42-20(5)6/h7-15,18-20H,16-17,33H2,1-6H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyGSJQASFFAVJQAC-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.33
Rot. Bonds13

About 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid

4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid (PubChem CID 155558481) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
PubChem CID155558481
Molecular FormulaC32H39N3O7
Molecular Weight577.68 g/mol
Exact Mass577.28
IUPAC Name4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(N)c(OC(C)C)c2)c(OCC(C)C)c1
InChIInChI=1S/C32H39N3O7/c1-18(2)16-40-28-14-22(31(37)35-26-12-9-23(32(38)39)15-29(26)41-17-19(3)4)8-11-25(28)34-30(36)21-7-10-24(33)27(13-21)42-20(5)6/h7-15,18-20H,16-17,33H2,1-6H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyGSJQASFFAVJQAC-UHFFFAOYSA-N
XLogP6.33
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ono-3805
CID 11504627
iBET-BD2
CID 146018690
4-[(3-Methoxybenzoyl)amino]benzoic acid
CID 3240131
3-methylbutyl 4-{[(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
CID 1182652
Methyl 4-[(2-phenoxypropanoyl)amino]benzoate
CID 2867477
5-[4-Carboxy-2-[[1,3-dioxo-3-[4-[(1-oxooctadecyl)amino]phenyl]propyl]amino]phenoxy]isophthalic acid
CID 3411547
Methyl 4-[(3-methoxyphenyl)carbonylamino]benzoate
CID 743729
3-Amino-4-acetamido-5-(pentan-3-yloxy)benzoic acid
CID 5275970
(3-Phenoxybenzoylamino)benzoic acid deriv., 23h
CID 11429967
2-{[4-(3,5-Dimethylpiperidin-1-YL)-3-phenoxybenzoyl]amino}benzoic acid
CID 11775122
3-Amino-4-[(2-ethoxyphenyl)amino]benzoic acid
CID 5155036
4-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]carbonyl}amino)benzoic acid
CID 1307706

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
The IUPAC name of 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid (CID 155558481) is 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid is CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(N)c(OC(C)C)c2)c(OCC(C)C)c1.
What is the InChIKey of 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
The InChIKey is GSJQASFFAVJQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-18(2)16-40-28-14-22(31(37)35-26-12-9-23(32(38)39)15-29(26)41-17-19(3)4)8-11-25(28)34-30(36)21-7-10-24(33)27(13-21)42-20(5)6/h7-15,18-20H,16-17,33H2,1-6H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid has a molecular weight of 577.68 g/mol, XLogP of 6.33, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 155558481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).