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

C41H56N4O7S — CID 158065882

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
InChIInChI=1S/C41H56N4O7S/c1-42-40(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/h4,6-7,12-13,20-21,25-26,30,32,36H,2-3,5,8-11,14-19,22-24,27-29H2,1H3,(H,42,50)(H,43,47)(H,44,48)
InChIKeyNYMKVBCVOKPPGO-UHFFFAOYSA-N
MW748.99 g/mol
LogP6.90
Rot. Bonds23

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 158065882) has the molecular formula C41H56N4O7S and a molecular weight of 748.99 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 CID158065882
Molecular FormulaC41H56N4O7S
Molecular Weight748.99 g/mol
Exact Mass748.39
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
InChIInChI=1S/C41H56N4O7S/c1-42-40(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/h4,6-7,12-13,20-21,25-26,30,32,36H,2-3,5,8-11,14-19,22-24,27-29H2,1H3,(H,42,50)(H,43,47)(H,44,48)
InChIKeyNYMKVBCVOKPPGO-UHFFFAOYSA-N
XLogP6.90
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.99
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 158065882) 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.
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 NYMKVBCVOKPPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O7S/c1-42-40(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/h4,6-7,12-13,20-21,25-26,30,32,36H,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 748.99 g/mol, XLogP of 6.90, 23 rotatable bonds, 3 hydrogen bond donors, and 8 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 158065882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).