methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate

C29H40N4O4S — CID 22723297

IUPACmethyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCN(CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H40N4O4S/c1-31-16-18-32(19-17-31)28(35)26(23-25-11-7-4-8-12-25)30-29(36)33(15-13-24-9-5-3-6-10-24)20-22-38-21-14-27(34)37-2/h3-12,26H,13-23H2,1-2H3,(H,30,36)
InChIKeyOSQMHJKEDQUFIF-UHFFFAOYSA-N
MW540.73 g/mol
LogP2.92
Rot. Bonds13

About methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate

methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate (PubChem CID 22723297) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
PubChem CID22723297
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC Namemethyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCN(CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H40N4O4S/c1-31-16-18-32(19-17-31)28(35)26(23-25-11-7-4-8-12-25)30-29(36)33(15-13-24-9-5-3-6-10-24)20-22-38-21-14-27(34)37-2/h3-12,26H,13-23H2,1-2H3,(H,30,36)
InChIKeyOSQMHJKEDQUFIF-UHFFFAOYSA-N
XLogP2.92
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 52.92
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

S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722809
S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
S-[2-[[1-(4-methylpiperazin-1-yl)-3-methylsulfanyl-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723049
1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
CID 22722862
S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722740
tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
CID 22723384
S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate
CID 150791820
methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate
CID 22722985
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389
[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 174220120
S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722865

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate (CID 22723297) is methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate is COC(=O)CCSCCN(CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate?
The InChIKey is OSQMHJKEDQUFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-31-16-18-32(19-17-31)28(35)26(23-25-11-7-4-8-12-25)30-29(36)33(15-13-24-9-5-3-6-10-24)20-22-38-21-14-27(34)37-2/h3-12,26H,13-23H2,1-2H3,(H,30,36).
What are the key properties of methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate?
methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate has a molecular weight of 540.73 g/mol, XLogP of 2.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate is sourced from PubChem (CID 22723297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).