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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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).