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

C31H49NO5 — CID 162302749

IUPAC5-[(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
SMILESCC(C)(C)CC(=O)C[C@H](C(=O)[C@@H]1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C31H49NO5/c1-29(2,3)16-19(33)14-22(30(4,5)6)27(36)20-15-21-25(31(21,7)8)24(20)23(34)13-18(26(35)28(32)37)12-17-10-9-11-17/h17-18,20-22,24-25H,9-16H2,1-8H3,(H2,32,37)/t18?,20-,21+,22-,24-,25+/m1/s1
InChIKeyNWVANLZYIRIGOP-OAAFCVLZSA-N
MW515.74 g/mol
LogP5.34
Rot. Bonds12

About 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

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 (PubChem CID 162302749) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID162302749
Molecular FormulaC31H49NO5
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC Name5-[(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
SMILESCC(C)(C)CC(=O)C[C@H](C(=O)[C@@H]1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C31H49NO5/c1-29(2,3)16-19(33)14-22(30(4,5)6)27(36)20-15-21-25(31(21,7)8)24(20)23(34)13-18(26(35)28(32)37)12-17-10-9-11-17/h17-18,20-22,24-25H,9-16H2,1-8H3,(H2,32,37)/t18?,20-,21+,22-,24-,25+/m1/s1
InChIKeyNWVANLZYIRIGOP-OAAFCVLZSA-N
XLogP5.34
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide
CID 142110082
(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
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;(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
(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
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
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
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,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 160710876
3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione
CID 142268412
tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate
CID 59630749
5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 161396350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC(=O)C[C@H](C(=O)[C@@H]1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NWVANLZYIRIGOP-OAAFCVLZSA-N. The full InChI is InChI=1S/C31H49NO5/c1-29(2,3)16-19(33)14-22(30(4,5)6)27(36)20-15-21-25(31(21,7)8)24(20)23(34)13-18(26(35)28(32)37)12-17-10-9-11-17/h17-18,20-22,24-25H,9-16H2,1-8H3,(H2,32,37)/t18?,20-,21+,22-,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.74 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162302749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).