(7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid

C40H43NO6 — CID 58668588

IUPAC(7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid
SMILESCc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccc(OCc4ccccc4)cc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C40H43NO6/c1-28-13-15-29(16-14-28)10-7-12-35-36(40(44)45)11-5-6-25-46-33-21-17-30(18-22-33)26-37(41-39(35)43)38(42)32-19-23-34(24-20-32)47-27-31-8-3-2-4-9-31/h2-4,8-9,13-24,35-37H,5-7,10-12,25-27H2,1H3,(H,41,43)(H,44,45)/t35-,36+,37+/m1/s1
InChIKeyJHZKGBYBALUXNN-BOALQFNTSA-N
MW633.79 g/mol
LogP7.39
Rot. Bonds10

About (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid

(7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid (PubChem CID 58668588) has the molecular formula C40H43NO6 and a molecular weight of 633.79 g/mol. Its IUPAC name is (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid.

Molecular Properties

Compound Name(7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid
PubChem CID58668588
Molecular FormulaC40H43NO6
Molecular Weight633.79 g/mol
Exact Mass633.31
IUPAC Name(7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid
SMILESCc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccc(OCc4ccccc4)cc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C40H43NO6/c1-28-13-15-29(16-14-28)10-7-12-35-36(40(44)45)11-5-6-25-46-33-21-17-30(18-22-33)26-37(41-39(35)43)38(42)32-19-23-34(24-20-32)47-27-31-8-3-2-4-9-31/h2-4,8-9,13-24,35-37H,5-7,10-12,25-27H2,1H3,(H,41,43)(H,44,45)/t35-,36+,37+/m1/s1
InChIKeyJHZKGBYBALUXNN-BOALQFNTSA-N
XLogP7.39
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

KH064
CID 446400
Cbobnea
CID 9957516
3-[4-(3,5-Dimethylphenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10028427
N-[2-(7-{4-[4''-Methoxycarbonylbiphenyl-4-yloxy]-butoxy}naphthalen-1-yl)ethyl]acetamide
CID 10301190
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-[2-({[1-(3-Fluoro-4-methoxyphenyl)-3-methylbutyl]-amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017033
3-[2-({[3-Methyl-1-(3-methylphenyl)butyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017043
3-[2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017080
3-[2-({[3-Methyl-1-(4-methylphenyl)butyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017126
3-[2-({[1-(3,4-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017153
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(4-methylphenoxy)methyl]phenyl}propanoic acid
CID 23017221
3-[2-({[3-Methyl-1-(1-naphthyl)butyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017224

Frequently Asked Questions

What is the IUPAC name of (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid?
The IUPAC name of (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid (CID 58668588) is (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid.
What is the SMILES notation for (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid?
The canonical SMILES for (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid is Cc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccc(OCc4ccccc4)cc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid?
The InChIKey is JHZKGBYBALUXNN-BOALQFNTSA-N. The full InChI is InChI=1S/C40H43NO6/c1-28-13-15-29(16-14-28)10-7-12-35-36(40(44)45)11-5-6-25-46-33-21-17-30(18-22-33)26-37(41-39(35)43)38(42)32-19-23-34(24-20-32)47-27-31-8-3-2-4-9-31/h2-4,8-9,13-24,35-37H,5-7,10-12,25-27H2,1H3,(H,41,43)(H,44,45)/t35-,36+,37+/m1/s1.
What are the key properties of (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid?
(7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid has a molecular weight of 633.79 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid is sourced from PubChem (CID 58668588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).