methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate

C35H32N2O7 — CID 139335697

IUPACmethyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(=O)OC)c(C(=O)Nc3ccc(C(=O)c4ccc(N)cc4)cc3)c2)ccc1CC(C)C
InChIInChI=1S/C35H32N2O7/c1-20(2)17-23-5-6-24(18-29(23)35(42)44-4)32(39)25-11-16-28(34(41)43-3)30(19-25)33(40)37-27-14-9-22(10-15-27)31(38)21-7-12-26(36)13-8-21/h5-16,18-20H,17,36H2,1-4H3,(H,37,40)
InChIKeyRRBNATQSKXERBA-UHFFFAOYSA-N
MW592.65 g/mol
LogP5.75
Rot. Bonds10

About methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate

methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate (PubChem CID 139335697) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate
PubChem CID139335697
Molecular FormulaC35H32N2O7
Molecular Weight592.65 g/mol
Exact Mass592.22
IUPAC Namemethyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(=O)OC)c(C(=O)Nc3ccc(C(=O)c4ccc(N)cc4)cc3)c2)ccc1CC(C)C
InChIInChI=1S/C35H32N2O7/c1-20(2)17-23-5-6-24(18-29(23)35(42)44-4)32(39)25-11-16-28(34(41)43-3)30(19-25)33(40)37-27-14-9-22(10-15-27)31(38)21-7-12-26(36)13-8-21/h5-16,18-20H,17,36H2,1-4H3,(H,37,40)
InChIKeyRRBNATQSKXERBA-UHFFFAOYSA-N
XLogP5.75
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(4-aminophenyl)carbamoyl]-4-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382558
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382559
2-(2-methylprop-2-enoyloxy)ethyl 4-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]-2-(2-methylpropyl)benzoate
CID 135300711
methyl 4-[(5-amino-2-fluorobenzoyl)amino]benzoate
CID 61117353
N-(4-aminophenyl)-4-(2-methylpropanoyl)benzamide;2-methylpropane
CID 144512975
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663
4-amino-N-(4-propan-2-yloxyphenyl)benzamide
CID 28722589
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate
CID 139699708
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate?
The IUPAC name of methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate (CID 139335697) is methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate.
What is the SMILES notation for methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate?
The canonical SMILES for methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate is COC(=O)c1cc(C(=O)c2ccc(C(=O)OC)c(C(=O)Nc3ccc(C(=O)c4ccc(N)cc4)cc3)c2)ccc1CC(C)C.
What is the InChIKey of methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate?
The InChIKey is RRBNATQSKXERBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O7/c1-20(2)17-23-5-6-24(18-29(23)35(42)44-4)32(39)25-11-16-28(34(41)43-3)30(19-25)33(40)37-27-14-9-22(10-15-27)31(38)21-7-12-26(36)13-8-21/h5-16,18-20H,17,36H2,1-4H3,(H,37,40).
What are the key properties of methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate?
methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate has a molecular weight of 592.65 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate is sourced from PubChem (CID 139335697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).