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

C44H56N4O10S — CID 159570608

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O)CCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C44H56N4O10S/c49-35(23-18-31-16-21-33(22-17-31)44(56)58-48-40(52)26-27-41(48)53)13-7-4-10-28-47-42(54)29-37(43(47)55)59-36-24-19-32(20-25-36)30-57-46-39(51)15-9-2-1-8-14-38(50)45-34-11-5-3-6-12-34/h3,5-6,11-12,19-20,24-25,31,33,37H,1-2,4,7-10,13-18,21-23,26-30H2,(H,45,50)(H,46,51)
InChIKeyRZYXEGPSNKSGRH-UHFFFAOYSA-N
MW833.02 g/mol
LogP6.76
Rot. Bonds24

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

(2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate (PubChem CID 159570608) has the molecular formula C44H56N4O10S and a molecular weight of 833.02 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate
PubChem CID159570608
Molecular FormulaC44H56N4O10S
Molecular Weight833.02 g/mol
Exact Mass832.37
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O)CCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C44H56N4O10S/c49-35(23-18-31-16-21-33(22-17-31)44(56)58-48-40(52)26-27-41(48)53)13-7-4-10-28-47-42(54)29-37(43(47)55)59-36-24-19-32(20-25-36)30-57-46-39(51)15-9-2-1-8-14-38(50)45-34-11-5-3-6-12-34/h3,5-6,11-12,19-20,24-25,31,33,37H,1-2,4,7-10,13-18,21-23,26-30H2,(H,45,50)(H,46,51)
InChIKeyRZYXEGPSNKSGRH-UHFFFAOYSA-N
XLogP6.76
TPSA185.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 56.76
H-Bond Donors ≤ 52
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'}

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Related Compounds

(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
N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
CID 135347022
ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen
CID 142439609
(2,5-Dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
CID 142439656
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
N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen
CID 142439680
N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
CID 158065881
N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
CID 158065882
N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
CID 142439610
N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
CID 142439681

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate (CID 159570608) is (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate is O=C(CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O)CCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate?
The InChIKey is RZYXEGPSNKSGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4O10S/c49-35(23-18-31-16-21-33(22-17-31)44(56)58-48-40(52)26-27-41(48)53)13-7-4-10-28-47-42(54)29-37(43(47)55)59-36-24-19-32(20-25-36)30-57-46-39(51)15-9-2-1-8-14-38(50)45-34-11-5-3-6-12-34/h3,5-6,11-12,19-20,24-25,31,33,37H,1-2,4,7-10,13-18,21-23,26-30H2,(H,45,50)(H,46,51).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate has a molecular weight of 833.02 g/mol, XLogP of 6.76, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[8-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-3-oxooctyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159570608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).