N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide

C46H52F2N6O6S — CID 161221120

IUPACN-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3c(CNC(=O)CCCCCCCCC(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(N)ccc23)c1
InChIInChI=1S/C46H52F2N6O6S/c47-46(48)21-19-30(20-22-46)53-25-35(28-9-7-10-29(23-28)43(50)61)32-15-16-37(49)34(42(32)53)24-51-40(56)14-6-4-2-1-3-5-11-31(55)27-60-39-13-8-12-33-36(39)26-54(45(33)59)38-17-18-41(57)52-44(38)58/h7-10,12-13,15-16,23,25,30,38H,1-6,11,14,17-22,24,26-27,49H2,(H2,50,61)(H,51,56)(H,52,57,58)
InChIKeyUXNFPJXQIRPZCO-UHFFFAOYSA-N
MW855.02 g/mol
LogP7.42
Rot. Bonds18

About N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide

N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide (PubChem CID 161221120) has the molecular formula C46H52F2N6O6S and a molecular weight of 855.02 g/mol. Its IUPAC name is N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide.

Molecular Properties

Compound NameN-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide
PubChem CID161221120
Molecular FormulaC46H52F2N6O6S
Molecular Weight855.02 g/mol
Exact Mass854.36
IUPAC NameN-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3c(CNC(=O)CCCCCCCCC(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(N)ccc23)c1
InChIInChI=1S/C46H52F2N6O6S/c47-46(48)21-19-30(20-22-46)53-25-35(28-9-7-10-29(23-28)43(50)61)32-15-16-37(49)34(42(32)53)24-51-40(56)14-6-4-2-1-3-5-11-31(55)27-60-39-13-8-12-33-36(39)26-54(45(33)59)38-17-18-41(57)52-44(38)58/h7-10,12-13,15-16,23,25,30,38H,1-6,11,14,17-22,24,26-27,49H2,(H2,50,61)(H,51,56)(H,52,57,58)
InChIKeyUXNFPJXQIRPZCO-UHFFFAOYSA-N
XLogP7.42
TPSA178.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.02
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide with MolForge

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Related Compounds

N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide
CID 138630190
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide
CID 138629719
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanamide
CID 138630189
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
CID 138629170
9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide
CID 138611564
N-(4-aminobutyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 121439768
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide
CID 138630223
3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 123392251
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]hexanamide
CID 148609180
3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 178117146

Frequently Asked Questions

What is the IUPAC name of N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide?
The IUPAC name of N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide (CID 161221120) is N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide.
What is the SMILES notation for N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide?
The canonical SMILES for N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3c(CNC(=O)CCCCCCCCC(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(N)ccc23)c1.
What is the InChIKey of N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide?
The InChIKey is UXNFPJXQIRPZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N6O6S/c47-46(48)21-19-30(20-22-46)53-25-35(28-9-7-10-29(23-28)43(50)61)32-15-16-37(49)34(42(32)53)24-51-40(56)14-6-4-2-1-3-5-11-31(55)27-60-39-13-8-12-33-36(39)26-54(45(33)59)38-17-18-41(57)52-44(38)58/h7-10,12-13,15-16,23,25,30,38H,1-6,11,14,17-22,24,26-27,49H2,(H2,50,61)(H,51,56)(H,52,57,58).
What are the key properties of N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide?
N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide has a molecular weight of 855.02 g/mol, XLogP of 7.42, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-amino-3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-7-yl]methyl]-11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-10-oxoundecanamide is sourced from PubChem (CID 161221120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).