N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide

C82H112N8O14S2 — CID 158065881

IUPACN'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESCNC(=O)C1CCC(CCC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.CNC(=O)C1CCC(CCC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/2C41H56N4O7S/c2*1-42-40(50)32-22-17-30(18-23-32)19-24-34(46)14-8-5-11-27-45-39(49)28-36(41(45)51)53-35-25-20-31(21-26-35)29-52-44-38(48)16-10-3-2-9-15-37(47)43-33-12-6-4-7-13-33/h2*4,6-7,12-13,20-21,25-26,30,32,36H,2-3,5,8-11,14-19,22-24,27-29H2,1H3,(H,42,50)(H,43,47)(H,44,48)
InChIKeyFLFGRCVMDOEXCN-UHFFFAOYSA-N
MW1497.97 g/mol
LogP13.79
Rot. Bonds46

About N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide

N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (PubChem CID 158065881) has the molecular formula C82H112N8O14S2 and a molecular weight of 1497.97 g/mol. Its IUPAC name is N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.

Molecular Properties

Compound NameN'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
PubChem CID158065881
Molecular FormulaC82H112N8O14S2
Molecular Weight1497.97 g/mol
Exact Mass1496.77
IUPAC NameN'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESCNC(=O)C1CCC(CCC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.CNC(=O)C1CCC(CCC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/2C41H56N4O7S/c2*1-42-40(50)32-22-17-30(18-23-32)19-24-34(46)14-8-5-11-27-45-39(49)28-36(41(45)51)53-35-25-20-31(21-26-35)29-52-44-38(48)16-10-3-2-9-15-37(47)43-33-12-6-4-7-13-33/h2*4,6-7,12-13,20-21,25-26,30,32,36H,2-3,5,8-11,14-19,22-24,27-29H2,1H3,(H,42,50)(H,43,47)(H,44,48)
InChIKeyFLFGRCVMDOEXCN-UHFFFAOYSA-N
XLogP13.79
TPSA301.96 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001497.97
LogP ≤ 513.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The IUPAC name of N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (CID 158065881) is N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.
What is the SMILES notation for N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The canonical SMILES for N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is CNC(=O)C1CCC(CCC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.CNC(=O)C1CCC(CCC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.
What is the InChIKey of N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The InChIKey is FLFGRCVMDOEXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H56N4O7S/c2*1-42-40(50)32-22-17-30(18-23-32)19-24-34(46)14-8-5-11-27-45-39(49)28-36(41(45)51)53-35-25-20-31(21-26-35)29-52-44-38(48)16-10-3-2-9-15-37(47)43-33-12-6-4-7-13-33/h2*4,6-7,12-13,20-21,25-26,30,32,36H,2-3,5,8-11,14-19,22-24,27-29H2,1H3,(H,42,50)(H,43,47)(H,44,48).
What are the key properties of N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide has a molecular weight of 1497.97 g/mol, XLogP of 13.79, 46 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[1-[8-[4-(methylcarbamoyl)cyclohexyl]-6-oxooctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is sourced from PubChem (CID 158065881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).