6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid

C35H37N3O6 — CID 22010617

IUPAC6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(N)cc1
InChIInChI=1S/C35H37N3O6/c1-23-12-19-30(32(21-23)44-20-8-4-5-11-33(39)40)38(2)35(42)25-15-18-29(31(22-25)43-3)37-34(41)28-10-7-6-9-27(28)24-13-16-26(36)17-14-24/h6-7,9-10,12-19,21-22H,4-5,8,11,20,36H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyBCJOJGZJOCOWJI-UHFFFAOYSA-N
MW595.70 g/mol
LogP6.81
Rot. Bonds13

About 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid

6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid (PubChem CID 22010617) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
PubChem CID22010617
Molecular FormulaC35H37N3O6
Molecular Weight595.70 g/mol
Exact Mass595.27
IUPAC Name6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(N)cc1
InChIInChI=1S/C35H37N3O6/c1-23-12-19-30(32(21-23)44-20-8-4-5-11-33(39)40)38(2)35(42)25-15-18-29(31(22-25)43-3)37-34(41)28-10-7-6-9-27(28)24-13-16-26(36)17-14-24/h6-7,9-10,12-19,21-22H,4-5,8,11,20,36H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyBCJOJGZJOCOWJI-UHFFFAOYSA-N
XLogP6.81
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22011026
N-(4-chloro-2-phenylmethoxyphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22010907
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
CID 22010932
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
CID 18791210
4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 18791305
6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 18791608
ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide
CID 18354873
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791287

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid (CID 22010617) is 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(N)cc1.
What is the InChIKey of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The InChIKey is BCJOJGZJOCOWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-23-12-19-30(32(21-23)44-20-8-4-5-11-33(39)40)38(2)35(42)25-15-18-29(31(22-25)43-3)37-34(41)28-10-7-6-9-27(28)24-13-16-26(36)17-14-24/h6-7,9-10,12-19,21-22H,4-5,8,11,20,36H2,1-3H3,(H,37,41)(H,39,40).
What are the key properties of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid has a molecular weight of 595.70 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid is sourced from PubChem (CID 22010617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).