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

C43H55N5O10S — CID 135339887

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C43H55N5O10S/c49-36(44-28-30-16-20-32(21-17-30)43(56)58-48-39(52)24-25-40(48)53)13-9-4-10-26-47-41(54)27-35(42(47)55)59-34-22-18-31(19-23-34)29-57-46-38(51)15-8-2-1-7-14-37(50)45-33-11-5-3-6-12-33/h3,5-6,11-12,18-19,22-23,30,32,35H,1-2,4,7-10,13-17,20-21,24-29H2,(H,44,49)(H,45,50)(H,46,51)
InChIKeySCLMMMWSJHWRSY-UHFFFAOYSA-N
MW834.00 g/mol
LogP5.52
Rot. Bonds23

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

(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 135339887) has the molecular formula C43H55N5O10S and a molecular weight of 834.00 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 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 Name(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
PubChem CID135339887
Molecular FormulaC43H55N5O10S
Molecular Weight834.00 g/mol
Exact Mass833.37
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C43H55N5O10S/c49-36(44-28-30-16-20-32(21-17-30)43(56)58-48-39(52)24-25-40(48)53)13-9-4-10-26-47-41(54)27-35(42(47)55)59-34-22-18-31(19-23-34)29-57-46-38(51)15-8-2-1-7-14-37(50)45-33-11-5-3-6-12-33/h3,5-6,11-12,18-19,22-23,30,32,35H,1-2,4,7-10,13-17,20-21,24-29H2,(H,44,49)(H,45,50)(H,46,51)
InChIKeySCLMMMWSJHWRSY-UHFFFAOYSA-N
XLogP5.52
TPSA197.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.00
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 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 (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate (CID 135339887) is (2,5-dioxopyrrolidin-1-yl) 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 (2,5-dioxopyrrolidin-1-yl) 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 (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate is O=C(CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 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 SCLMMMWSJHWRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N5O10S/c49-36(44-28-30-16-20-32(21-17-30)43(56)58-48-39(52)24-25-40(48)53)13-9-4-10-26-47-41(54)27-35(42(47)55)59-34-22-18-31(19-23-34)29-57-46-38(51)15-8-2-1-7-14-37(50)45-33-11-5-3-6-12-33/h3,5-6,11-12,18-19,22-23,30,32,35H,1-2,4,7-10,13-17,20-21,24-29H2,(H,44,49)(H,45,50)(H,46,51).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 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 834.00 g/mol, XLogP of 5.52, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 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 135339887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).