(3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione

C43H69NO7S — CID 58240928

IUPAC(3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione
SMILESCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)CC1CC1
InChIInChI=1S/C43H69NO7S/c1-8-9-16-30(38(48)35(47)23-29-17-18-29)24-34(46)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4/h29-30,32-33,36-37H,8-28H2,1-7H3/t30-,32-,33?,36+,37-/m1/s1
InChIKeyBIWMTFGUQBUEHM-VNCYVMJRSA-N
MW744.09 g/mol
LogP8.27
Rot. Bonds18

About (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione

(3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione (PubChem CID 58240928) has the molecular formula C43H69NO7S and a molecular weight of 744.09 g/mol. Its IUPAC name is (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione.

Molecular Properties

Compound Name(3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione
PubChem CID58240928
Molecular FormulaC43H69NO7S
Molecular Weight744.09 g/mol
Exact Mass743.48
IUPAC Name(3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione
SMILESCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)CC1CC1
InChIInChI=1S/C43H69NO7S/c1-8-9-16-30(38(48)35(47)23-29-17-18-29)24-34(46)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4/h29-30,32-33,36-37H,8-28H2,1-7H3/t30-,32-,33?,36+,37-/m1/s1
InChIKeyBIWMTFGUQBUEHM-VNCYVMJRSA-N
XLogP8.27
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.09
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)-3-butyl-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-cyclopropylhexane-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)-3-butyl-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-cyclopropylhexane-1,4,5-trione?
The IUPAC name of (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione (CID 58240928) is (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione.
What is the SMILES notation for (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione?
The canonical SMILES for (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione is CCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)CC1CC1.
What is the InChIKey of (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione?
The InChIKey is BIWMTFGUQBUEHM-VNCYVMJRSA-N. The full InChI is InChI=1S/C43H69NO7S/c1-8-9-16-30(38(48)35(47)23-29-17-18-29)24-34(46)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4/h29-30,32-33,36-37H,8-28H2,1-7H3/t30-,32-,33?,36+,37-/m1/s1.
What are the key properties of (3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione?
(3R)-3-butyl-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-cyclopropylhexane-1,4,5-trione has a molecular weight of 744.09 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)-3-butyl-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-cyclopropylhexane-1,4,5-trione is sourced from PubChem (CID 58240928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).