methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate

C40H54N4O8S — CID 142439659

IUPACmethyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C40H54N4O8S/c1-51-40(50)31-21-17-29(18-22-31)27-41-35(45)14-10-5-11-25-44-38(48)26-34(39(44)49)53-33-23-19-30(20-24-33)28-52-43-37(47)16-9-3-2-8-15-36(46)42-32-12-6-4-7-13-32/h4,6-7,12-13,19-20,23-24,29,31,34H,2-3,5,8-11,14-18,21-22,25-28H2,1H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyDFQWCMZOIONXCN-UHFFFAOYSA-N
MW750.96 g/mol
LogP6.09
Rot. Bonds22

About methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate

methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 142439659) has the molecular formula C40H54N4O8S and a molecular weight of 750.96 g/mol. Its IUPAC name is methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
PubChem CID142439659
Molecular FormulaC40H54N4O8S
Molecular Weight750.96 g/mol
Exact Mass750.37
IUPAC Namemethyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C40H54N4O8S/c1-51-40(50)31-21-17-29(18-22-31)27-41-35(45)14-10-5-11-25-44-38(48)26-34(39(44)49)53-33-23-19-30(20-24-33)28-52-43-37(47)16-9-3-2-8-15-36(46)42-32-12-6-4-7-13-32/h4,6-7,12-13,19-20,23-24,29,31,34H,2-3,5,8-11,14-18,21-22,25-28H2,1H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyDFQWCMZOIONXCN-UHFFFAOYSA-N
XLogP6.09
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.96
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate (CID 142439659) is methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.
What is the InChIKey of methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is DFQWCMZOIONXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O8S/c1-51-40(50)31-21-17-29(18-22-31)27-41-35(45)14-10-5-11-25-44-38(48)26-34(39(44)49)53-33-23-19-30(20-24-33)28-52-43-37(47)16-9-3-2-8-15-36(46)42-32-12-6-4-7-13-32/h4,6-7,12-13,19-20,23-24,29,31,34H,2-3,5,8-11,14-18,21-22,25-28H2,1H3,(H,41,45)(H,42,46)(H,43,47).
What are the key properties of methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 750.96 g/mol, XLogP of 6.09, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142439659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).