methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate

C23H42N4O4S — CID 22722728

IUPACmethyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCN(CCC1CCCCC1)C(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C23H42N4O4S/c1-19(22(29)26-14-12-25(2)13-15-26)24-23(30)27(11-9-20-7-5-4-6-8-20)16-18-32-17-10-21(28)31-3/h19-20H,4-18H2,1-3H3,(H,24,30)
InChIKeyZGTOREKEVSAXJV-UHFFFAOYSA-N
MW470.68 g/mol
LogP2.43
Rot. Bonds11

About methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate

methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate (PubChem CID 22722728) has the molecular formula C23H42N4O4S and a molecular weight of 470.68 g/mol. Its IUPAC name is methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate
PubChem CID22722728
Molecular FormulaC23H42N4O4S
Molecular Weight470.68 g/mol
Exact Mass470.29
IUPAC Namemethyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCN(CCC1CCCCC1)C(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C23H42N4O4S/c1-19(22(29)26-14-12-25(2)13-15-26)24-23(30)27(11-9-20-7-5-4-6-8-20)16-18-32-17-10-21(28)31-3/h19-20H,4-18H2,1-3H3,(H,24,30)
InChIKeyZGTOREKEVSAXJV-UHFFFAOYSA-N
XLogP2.43
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 52.43
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-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate (CID 22722728) is methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate is COC(=O)CCSCCN(CCC1CCCCC1)C(=O)NC(C)C(=O)N1CCN(C)CC1.
What is the InChIKey of methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?
The InChIKey is ZGTOREKEVSAXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O4S/c1-19(22(29)26-14-12-25(2)13-15-26)24-23(30)27(11-9-20-7-5-4-6-8-20)16-18-32-17-10-21(28)31-3/h19-20H,4-18H2,1-3H3,(H,24,30).
What are the key properties of methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?
methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate has a molecular weight of 470.68 g/mol, XLogP of 2.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-cyclohexylethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate is sourced from PubChem (CID 22722728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).