5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

C35H56N2O7S — CID 160710876

IUPAC5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
SMILESCC(C)(C)[C@H](CC(=O)CC1(CS(C)(=O)=O)CCCCC1)C(=O)N1C[C@H]2C[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C35H56N2O7S/c1-33(2,3)27(18-25(38)19-35(21-45(6,43)44)13-8-7-9-14-35)32(42)37-20-24-17-26(34(24,4)5)29(37)28(39)16-23(30(40)31(36)41)15-22-11-10-12-22/h22-24,26-27,29H,7-21H2,1-6H3,(H2,36,41)/t23?,24-,26+,27-,29+/m1/s1
InChIKeyRRVNCCGHJATKCJ-SHGKRZPFSA-N
MW648.91 g/mol
LogP4.69
Rot. Bonds14

About 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (PubChem CID 160710876) has the molecular formula C35H56N2O7S and a molecular weight of 648.91 g/mol. Its IUPAC name is 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

Molecular Properties

Compound Name5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
PubChem CID160710876
Molecular FormulaC35H56N2O7S
Molecular Weight648.91 g/mol
Exact Mass648.38
IUPAC Name5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
SMILESCC(C)(C)[C@H](CC(=O)CC1(CS(C)(=O)=O)CCCCC1)C(=O)N1C[C@H]2C[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C35H56N2O7S/c1-33(2,3)27(18-25(38)19-35(21-45(6,43)44)13-8-7-9-14-35)32(42)37-20-24-17-26(34(24,4)5)29(37)28(39)16-23(30(40)31(36)41)15-22-11-10-12-22/h22-24,26-27,29H,7-21H2,1-6H3,(H2,36,41)/t23?,24-,26+,27-,29+/m1/s1
InChIKeyRRVNCCGHJATKCJ-SHGKRZPFSA-N
XLogP4.69
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide with MolForge

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Related Compounds

5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 158439170
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 158756365
5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 58262974
5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 157190598
5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 158718242
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158756364
(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptane-2-carboxamide
CID 59423405
5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 160569379
(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 58132347
1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158860601
1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione
CID 158718244
6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione
CID 159076091

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?
The IUPAC name of 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (CID 160710876) is 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.
What is the SMILES notation for 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?
The canonical SMILES for 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is CC(C)(C)[C@H](CC(=O)CC1(CS(C)(=O)=O)CCCCC1)C(=O)N1C[C@H]2C[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C.
What is the InChIKey of 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?
The InChIKey is RRVNCCGHJATKCJ-SHGKRZPFSA-N. The full InChI is InChI=1S/C35H56N2O7S/c1-33(2,3)27(18-25(38)19-35(21-45(6,43)44)13-8-7-9-14-35)32(42)37-20-24-17-26(34(24,4)5)29(37)28(39)16-23(30(40)31(36)41)15-22-11-10-12-22/h22-24,26-27,29H,7-21H2,1-6H3,(H2,36,41)/t23?,24-,26+,27-,29+/m1/s1.
What are the key properties of 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?
5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide has a molecular weight of 648.91 g/mol, XLogP of 4.69, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 160710876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).