(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

C31H49NO5 — CID 58132347

IUPAC(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
SMILESCC(=O)C(=O)[C@@H](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/C31H49NO5/c1-18(33)27(36)20(13-19-11-10-12-19)14-24(35)26-25-23(31(25,8)9)17-32(26)28(37)22(30(5,6)7)15-21(34)16-29(2,3)4/h19-20,22-23,25-26H,10-17H2,1-9H3/t20-,22-,23+,25+,26-/m1/s1
InChIKeyJAPILSDNRJCEFE-SATFRJSMSA-N
MW515.74 g/mol
LogP5.45
Rot. Bonds11

About (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

(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 (PubChem CID 58132347) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58132347
Molecular FormulaC31H49NO5
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC Name(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
SMILESCC(=O)C(=O)[C@@H](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/C31H49NO5/c1-18(33)27(36)20(13-19-11-10-12-19)14-24(35)26-25-23(31(25,8)9)17-32(26)28(37)22(30(5,6)7)15-21(34)16-29(2,3)4/h19-20,22-23,25-26H,10-17H2,1-9H3/t20-,22-,23+,25+,26-/m1/s1
InChIKeyJAPILSDNRJCEFE-SATFRJSMSA-N
XLogP5.45
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
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
(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
N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide
CID 58263210
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
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
CID 58262678
(2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;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)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide
CID 158695870
ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium
CID 158513323
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
5-[(1S,2R,3R,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 162302749
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C(=O)[C@@H](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 (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?
The InChIKey is JAPILSDNRJCEFE-SATFRJSMSA-N. The full InChI is InChI=1S/C31H49NO5/c1-18(33)27(36)20(13-19-11-10-12-19)14-24(35)26-25-23(31(25,8)9)17-32(26)28(37)22(30(5,6)7)15-21(34)16-29(2,3)4/h19-20,22-23,25-26H,10-17H2,1-9H3/t20-,22-,23+,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.74 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58132347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).