4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate

C48H58N4O8S2 — CID 87887942

IUPAC4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate
SMILESCC1(c2cccc(NS(=O)(=O)COC(=O)CCC(=O)ON(c3cccc(C4(C)C5CN(CCCc6ccccc6)CC54)c3)S(C)(=O)=O)c2)C2CN(CCCc3ccccc3)CC21
InChIInChI=1S/C48H58N4O8S2/c1-47(41-30-50(31-42(41)47)26-12-18-35-14-6-4-7-15-35)37-20-10-22-39(28-37)49-62(57,58)34-59-45(53)24-25-46(54)60-52(61(3,55)56)40-23-11-21-38(29-40)48(2)43-32-51(33-44(43)48)27-13-19-36-16-8-5-9-17-36/h4-11,14-17,20-23,28-29,41-44,49H,12-13,18-19,24-27,30-34H2,1-3H3
InChIKeyZOQZIJNPPXJFBX-UHFFFAOYSA-N
MW883.15 g/mol
LogP6.54
Rot. Bonds20

About 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate

4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate (PubChem CID 87887942) has the molecular formula C48H58N4O8S2 and a molecular weight of 883.15 g/mol. Its IUPAC name is 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate.

Molecular Properties

Compound Name4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate
PubChem CID87887942
Molecular FormulaC48H58N4O8S2
Molecular Weight883.15 g/mol
Exact Mass882.37
IUPAC Name4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate
SMILESCC1(c2cccc(NS(=O)(=O)COC(=O)CCC(=O)ON(c3cccc(C4(C)C5CN(CCCc6ccccc6)CC54)c3)S(C)(=O)=O)c2)C2CN(CCCc3ccccc3)CC21
InChIInChI=1S/C48H58N4O8S2/c1-47(41-30-50(31-42(41)47)26-12-18-35-14-6-4-7-15-35)37-20-10-22-39(28-37)49-62(57,58)34-59-45(53)24-25-46(54)60-52(61(3,55)56)40-23-11-21-38(29-40)48(2)43-32-51(33-44(43)48)27-13-19-36-16-8-5-9-17-36/h4-11,14-17,20-23,28-29,41-44,49H,12-13,18-19,24-27,30-34H2,1-3H3
InChIKeyZOQZIJNPPXJFBX-UHFFFAOYSA-N
XLogP6.54
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.15
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate with MolForge

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Related Compounds

[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] acetate
CID 87888300
N-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
CID 22141371
lithium;alumane;hydride;N-[3-[6-methyl-3-(3-pyridin-2-ylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-(3-pyridin-2-ylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 162175020
N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene
CID 159351782
N-[3-[3-(3-cyclohexylpropyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22141351
lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen
CID 161456647
lithium;alumane;N-[3-[3-[3-(5-fluoro-3-methyl-1H-indol-2-yl)propanoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-[3-(5-fluoro-3-methyl-1H-indol-2-yl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;hydride
CID 159455972
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
N-[3-[3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride
CID 140742799
N-[3-[3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]phenyl]methanesulfonamide
CID 23000924
2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 158448759
lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride
CID 158653504

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate?
The IUPAC name of 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate (CID 87887942) is 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate.
What is the SMILES notation for 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate?
The canonical SMILES for 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate is CC1(c2cccc(NS(=O)(=O)COC(=O)CCC(=O)ON(c3cccc(C4(C)C5CN(CCCc6ccccc6)CC54)c3)S(C)(=O)=O)c2)C2CN(CCCc3ccccc3)CC21.
What is the InChIKey of 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate?
The InChIKey is ZOQZIJNPPXJFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N4O8S2/c1-47(41-30-50(31-42(41)47)26-12-18-35-14-6-4-7-15-35)37-20-10-22-39(28-37)49-62(57,58)34-59-45(53)24-25-46(54)60-52(61(3,55)56)40-23-11-21-38(29-40)48(2)43-32-51(33-44(43)48)27-13-19-36-16-8-5-9-17-36/h4-11,14-17,20-23,28-29,41-44,49H,12-13,18-19,24-27,30-34H2,1-3H3.
What are the key properties of 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate?
4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate has a molecular weight of 883.15 g/mol, XLogP of 6.54, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylsulfonylanilino] 1-O-[[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]sulfamoylmethyl] butanedioate is sourced from PubChem (CID 87887942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).