3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C28H47NO6S — CID 58519732

IUPAC3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C(CC(=O)C[C@H](C(=O)N2CC3C(C2C(=O)O)C3(C)C)C(C)(C)C)(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C28H47NO6S/c1-25(2,3)19(23(31)29-16-20-21(27(20,7)8)22(29)24(32)33)14-18(30)15-28(12-10-9-11-13-28)17-36(34,35)26(4,5)6/h19-22H,9-17H2,1-8H3,(H,32,33)/t19-,20?,21?,22?/m1/s1/i9D2,10D2,11D2,12D2,13D2
InChIKeyRDQZHOAFELBOMU-QSTPWTCUSA-N
MW535.81 g/mol
LogP4.73
Rot. Bonds8

About 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 58519732) has the molecular formula C28H47NO6S and a molecular weight of 535.81 g/mol. Its IUPAC name is 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID58519732
Molecular FormulaC28H47NO6S
Molecular Weight535.81 g/mol
Exact Mass535.38
IUPAC Name3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C(CC(=O)C[C@H](C(=O)N2CC3C(C2C(=O)O)C3(C)C)C(C)(C)C)(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C28H47NO6S/c1-25(2,3)19(23(31)29-16-20-21(27(20,7)8)22(29)24(32)33)14-18(30)15-28(12-10-9-11-13-28)17-36(34,35)26(4,5)6/h19-22H,9-17H2,1-8H3,(H,32,33)/t19-,20?,21?,22?/m1/s1/i9D2,10D2,11D2,12D2,13D2
InChIKeyRDQZHOAFELBOMU-QSTPWTCUSA-N
XLogP4.73
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.81
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 58519732) is 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C(CC(=O)C[C@H](C(=O)N2CC3C(C2C(=O)O)C3(C)C)C(C)(C)C)(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is RDQZHOAFELBOMU-QSTPWTCUSA-N. The full InChI is InChI=1S/C28H47NO6S/c1-25(2,3)19(23(31)29-16-20-21(27(20,7)8)22(29)24(32)33)14-18(30)15-28(12-10-9-11-13-28)17-36(34,35)26(4,5)6/h19-22H,9-17H2,1-8H3,(H,32,33)/t19-,20?,21?,22?/m1/s1/i9D2,10D2,11D2,12D2,13D2.
What are the key properties of 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 535.81 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 58519732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).