methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate

C27H28N2O5S — CID 55440278

IUPACmethyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-10-12-21(13-11-19)25(17-26(30)34-2)28-27(31)22-8-5-9-24(16-22)35(32,33)29-15-14-20-6-3-4-7-23(20)18-29/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyIZMUSYZRUDSZLQ-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.78
Rot. Bonds7

About methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate

methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 55440278) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID55440278
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Namemethyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-10-12-21(13-11-19)25(17-26(30)34-2)28-27(31)22-8-5-9-24(16-22)35(32,33)29-15-14-20-6-3-4-7-23(20)18-29/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyIZMUSYZRUDSZLQ-UHFFFAOYSA-N
XLogP3.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 26048394
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 41183490
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 98301719
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 45338533
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate (CID 55440278) is methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate is COC(=O)CC(NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is IZMUSYZRUDSZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-19-10-12-21(13-11-19)25(17-26(30)34-2)28-27(31)22-8-5-9-24(16-22)35(32,33)29-15-14-20-6-3-4-7-23(20)18-29/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate?
methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 492.60 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55440278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).