methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate

C24H30N2O5S — CID 26048394

IUPACmethyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1)c1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-17-12-18(2)16-26(15-17)32(29,30)21-11-7-10-20(13-21)24(28)25-22(14-23(27)31-3)19-8-5-4-6-9-19/h4-11,13,17-18,22H,12,14-16H2,1-3H3,(H,25,28)/t17-,18+,22-/m0/s1
InChIKeyGUOYEVWLUPGQKP-SVMVAKDDSA-N
MW458.58 g/mol
LogP3.39
Rot. Bonds7

About methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate

methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate (PubChem CID 26048394) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate
PubChem CID26048394
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namemethyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1)c1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-17-12-18(2)16-26(15-17)32(29,30)21-11-7-10-20(13-21)24(28)25-22(14-23(27)31-3)19-8-5-4-6-9-19/h4-11,13,17-18,22H,12,14-16H2,1-3H3,(H,25,28)/t17-,18+,22-/m0/s1
InChIKeyGUOYEVWLUPGQKP-SVMVAKDDSA-N
XLogP3.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate 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

3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 40896968
methyl 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55440278
N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16548256
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
propan-2-yl 3-[[3-(methylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 46483453
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(methylamino)propyl]benzamide
CID 120829858
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407954
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 60533218
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 166350421
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate (CID 26048394) is methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate?
The InChIKey is GUOYEVWLUPGQKP-SVMVAKDDSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17-12-18(2)16-26(15-17)32(29,30)21-11-7-10-20(13-21)24(28)25-22(14-23(27)31-3)19-8-5-4-6-9-19/h4-11,13,17-18,22H,12,14-16H2,1-3H3,(H,25,28)/t17-,18+,22-/m0/s1.
What are the key properties of methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate?
methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate has a molecular weight of 458.58 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 26048394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).