(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione

C44H69NO7S — CID 58132909

IUPAC(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione
SMILESCC1([C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@@H](CCC2CC2)C(=O)C(=O)CC2CC2)C3(C)C)CCCCC1
InChIInChI=1S/C44H69NO7S/c1-41(2,3)53(51,52)28-44(21-11-8-12-22-44)26-32(46)25-33(43(6)19-9-7-10-20-43)40(50)45-27-34-37(42(34,4)5)38(45)35(47)24-31(18-17-29-13-14-29)39(49)36(48)23-30-15-16-30/h29-31,33-34,37-38H,7-28H2,1-6H3/t31-,33-,34?,37+,38-/m1/s1
InChIKeyMWSLBLLIBVQTLF-KPHCQANKSA-N
MW756.10 g/mol
LogP8.27
Rot. Bonds18

About (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione

(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione (PubChem CID 58132909) has the molecular formula C44H69NO7S and a molecular weight of 756.10 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione.

Molecular Properties

Compound Name(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione
PubChem CID58132909
Molecular FormulaC44H69NO7S
Molecular Weight756.10 g/mol
Exact Mass755.48
IUPAC Name(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione
SMILESCC1([C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@@H](CCC2CC2)C(=O)C(=O)CC2CC2)C3(C)C)CCCCC1
InChIInChI=1S/C44H69NO7S/c1-41(2,3)53(51,52)28-44(21-11-8-12-22-44)26-32(46)25-33(43(6)19-9-7-10-20-43)40(50)45-27-34-37(42(34,4)5)38(45)35(47)24-31(18-17-29-13-14-29)39(49)36(48)23-30-15-16-30/h29-31,33-34,37-38H,7-28H2,1-6H3/t31-,33-,34?,37+,38-/m1/s1
InChIKeyMWSLBLLIBVQTLF-KPHCQANKSA-N
XLogP8.27
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.10
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione?
The IUPAC name of (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione (CID 58132909) is (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione.
What is the SMILES notation for (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione?
The canonical SMILES for (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione is CC1([C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@@H](CCC2CC2)C(=O)C(=O)CC2CC2)C3(C)C)CCCCC1.
What is the InChIKey of (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione?
The InChIKey is MWSLBLLIBVQTLF-KPHCQANKSA-N. The full InChI is InChI=1S/C44H69NO7S/c1-41(2,3)53(51,52)28-44(21-11-8-12-22-44)26-32(46)25-33(43(6)19-9-7-10-20-43)40(50)45-27-34-37(42(34,4)5)38(45)35(47)24-31(18-17-29-13-14-29)39(49)36(48)23-30-15-16-30/h29-31,33-34,37-38H,7-28H2,1-6H3/t31-,33-,34?,37+,38-/m1/s1.
What are the key properties of (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione?
(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione has a molecular weight of 756.10 g/mol, XLogP of 8.27, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione is sourced from PubChem (CID 58132909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).