methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate

C20H27N5O5S — CID 75433987

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H27N5O5S/c1-30-20(27)18(11-16-12-21-14-22-16)23-19(26)13-31(28,29)24-15-5-7-17(8-6-15)25-9-3-2-4-10-25/h5-8,12,14,18,24H,2-4,9-11,13H2,1H3,(H,21,22)(H,23,26)/t18-/m0/s1
InChIKeyHVMJYAMZRJZRAJ-SFHVURJKSA-N
MW449.53 g/mol
LogP1.04
Rot. Bonds9

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate (PubChem CID 75433987) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate
PubChem CID75433987
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H27N5O5S/c1-30-20(27)18(11-16-12-21-14-22-16)23-19(26)13-31(28,29)24-15-5-7-17(8-6-15)25-9-3-2-4-10-25/h5-8,12,14,18,24H,2-4,9-11,13H2,1H3,(H,21,22)(H,23,26)/t18-/m0/s1
InChIKeyHVMJYAMZRJZRAJ-SFHVURJKSA-N
XLogP1.04
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate 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

methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
N-(2-methoxyethyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47800835
N-(4-methoxyphenyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47801133
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 114011823
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192
2-(azocan-1-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide
CID 51127345
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
N-(3-fluoro-4-methylphenyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47801652
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate (CID 75433987) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate?
The InChIKey is HVMJYAMZRJZRAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-30-20(27)18(11-16-12-21-14-22-16)23-19(26)13-31(28,29)24-15-5-7-17(8-6-15)25-9-3-2-4-10-25/h5-8,12,14,18,24H,2-4,9-11,13H2,1H3,(H,21,22)(H,23,26)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate has a molecular weight of 449.53 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetyl]amino]propanoate is sourced from PubChem (CID 75433987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).