methyl 5-[(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)-2-hydroxy-5-oxopentanoate

C31H51NO6 — CID 58262897

IUPACmethyl 5-[(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)-2-hydroxy-5-oxopentanoate
SMILESCOC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
InChIInChI=1S/C31H51NO6/c1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h18-19,21-22,24-26,35H,10-17H2,1-9H3/t19?,21-,22+,24+,25-,26?/m1/s1
InChIKeyWRPJLFBWMVRLNG-IXVQMDBBSA-N
MW533.75 g/mol
LogP4.83
Rot. Bonds11

About methyl 5-[(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)-2-hydroxy-5-oxopentanoate

methyl 5-[(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)-2-hydroxy-5-oxopentanoate (PubChem CID 58262897) has the molecular formula C31H51NO6 and a molecular weight of 533.75 g/mol. Its IUPAC name is methyl 5-[(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)-2-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(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)-2-hydroxy-5-oxopentanoate
PubChem CID58262897
Molecular FormulaC31H51NO6
Molecular Weight533.75 g/mol
Exact Mass533.37
IUPAC Namemethyl 5-[(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)-2-hydroxy-5-oxopentanoate
SMILESCOC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
InChIInChI=1S/C31H51NO6/c1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h18-19,21-22,24-26,35H,10-17H2,1-9H3/t19?,21-,22+,24+,25-,26?/m1/s1
InChIKeyWRPJLFBWMVRLNG-IXVQMDBBSA-N
XLogP4.83
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.75
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(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)-2-hydroxy-5-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 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-hydroxy-5-oxopentanoate
CID 58262681
methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate
CID 58262705
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-hydroxy-5-oxopentanamide
CID 58262967
(2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione
CID 58509889
tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 147088018
5-[(1R,2S,5S)-3-(2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 148530607
methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate;methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate
CID 158401922
methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl 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-hydroxy-5-oxopentanoate
CID 159937681
methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl 5-[(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)-2-hydroxy-5-oxopentanoate
CID 161224651
2-tert-butyl-1-[(1R,2S,5S)-2-[3-(cyclobutylmethyl)-4-hydroxy-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-dimethylheptane-1,4-dione
CID 161805360
5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 157518566
5-[(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)-2-hydroxy-5-oxopentanamide
CID 158739776

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(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)-2-hydroxy-5-oxopentanoate?
The IUPAC name of methyl 5-[(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)-2-hydroxy-5-oxopentanoate (CID 58262897) is methyl 5-[(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)-2-hydroxy-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(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)-2-hydroxy-5-oxopentanoate?
The canonical SMILES for methyl 5-[(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)-2-hydroxy-5-oxopentanoate is COC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.
What is the InChIKey of methyl 5-[(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)-2-hydroxy-5-oxopentanoate?
The InChIKey is WRPJLFBWMVRLNG-IXVQMDBBSA-N. The full InChI is InChI=1S/C31H51NO6/c1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h18-19,21-22,24-26,35H,10-17H2,1-9H3/t19?,21-,22+,24+,25-,26?/m1/s1.
What are the key properties of methyl 5-[(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)-2-hydroxy-5-oxopentanoate?
methyl 5-[(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)-2-hydroxy-5-oxopentanoate has a molecular weight of 533.75 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(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)-2-hydroxy-5-oxopentanoate is sourced from PubChem (CID 58262897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).