ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate

C37H40N2O6 — CID 22010990

IUPACethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)c(OC)c1
InChIInChI=1S/C37H40N2O6/c1-5-44-35(40)18-10-7-13-23-45-34-24-26(2)19-22-32(34)39(3)37(42)28-20-21-31(33(25-28)43-4)38-36(41)30-17-12-11-16-29(30)27-14-8-6-9-15-27/h6,8-9,11-12,14-17,19-22,24-25H,5,7,10,13,18,23H2,1-4H3,(H,38,41)
InChIKeyMPACCUHGMOMHNM-UHFFFAOYSA-N
MW608.74 g/mol
LogP7.70
Rot. Bonds14

About ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate

ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate (PubChem CID 22010990) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
PubChem CID22010990
Molecular FormulaC37H40N2O6
Molecular Weight608.74 g/mol
Exact Mass608.29
IUPAC Nameethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)c(OC)c1
InChIInChI=1S/C37H40N2O6/c1-5-44-35(40)18-10-7-13-23-45-34-24-26(2)19-22-32(34)39(3)37(42)28-20-21-31(33(25-28)43-4)38-36(41)30-17-12-11-16-29(30)27-14-8-6-9-15-27/h6,8-9,11-12,14-17,19-22,24-25H,5,7,10,13,18,23H2,1-4H3,(H,38,41)
InChIKeyMPACCUHGMOMHNM-UHFFFAOYSA-N
XLogP7.70
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22011026
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18355285
N-(4-chloro-2-phenylmethoxyphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22010907
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
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
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
CID 18791632
N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
CID 18354797

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate (CID 22010990) is ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate is CCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)c(OC)c1.
What is the InChIKey of ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
The InChIKey is MPACCUHGMOMHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-5-44-35(40)18-10-7-13-23-45-34-24-26(2)19-22-32(34)39(3)37(42)28-20-21-31(33(25-28)43-4)38-36(41)30-17-12-11-16-29(30)27-14-8-6-9-15-27/h6,8-9,11-12,14-17,19-22,24-25H,5,7,10,13,18,23H2,1-4H3,(H,38,41).
What are the key properties of ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate has a molecular weight of 608.74 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate is sourced from PubChem (CID 22010990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).