propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate

C34H34N4O6 — CID 19382559

IUPACpropan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(N)cc3)c(C(=O)OC(C)C)c2)cc1C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C34H34N4O6/c1-19(2)43-33(41)28-16-6-21(17-29(28)32(40)38-26-13-9-24(36)10-14-26)22-5-15-27(30(18-22)34(42)44-20(3)4)31(39)37-25-11-7-23(35)8-12-25/h5-20H,35-36H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyZZZLCSSNAIQDHE-UHFFFAOYSA-N
MW594.67 g/mol
LogP6.15
Rot. Bonds9

About propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate

propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate (PubChem CID 19382559) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
PubChem CID19382559
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Namepropan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(N)cc3)c(C(=O)OC(C)C)c2)cc1C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C34H34N4O6/c1-19(2)43-33(41)28-16-6-21(17-29(28)32(40)38-26-13-9-24(36)10-14-26)22-5-15-27(30(18-22)34(42)44-20(3)4)31(39)37-25-11-7-23(35)8-12-25/h5-20H,35-36H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyZZZLCSSNAIQDHE-UHFFFAOYSA-N
XLogP6.15
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
CID 159264666
methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate
CID 139335697
4-amino-N-(4-aminophenyl)-2-hydroxybenzamide
CID 18931495
bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate
CID 68528508
1-N,3-N-bis[4-(4-aminophenyl)phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139769454
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
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
2-(2-methylprop-2-enoyloxy)ethyl 2-acetyl-4-[3-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 134192398
N-[4-(4-aminophenyl)phenyl]-2-chloropropanamide
CID 18877630

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate?
The IUPAC name of propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate (CID 19382559) is propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate?
The canonical SMILES for propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate is CC(C)OC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(N)cc3)c(C(=O)OC(C)C)c2)cc1C(=O)Nc1ccc(N)cc1.
What is the InChIKey of propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate?
The InChIKey is ZZZLCSSNAIQDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-19(2)43-33(41)28-16-6-21(17-29(28)32(40)38-26-13-9-24(36)10-14-26)22-5-15-27(30(18-22)34(42)44-20(3)4)31(39)37-25-11-7-23(35)8-12-25/h5-20H,35-36H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate?
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate has a molecular weight of 594.67 g/mol, XLogP of 6.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate is sourced from PubChem (CID 19382559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).