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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C53H91N3O9 — CID 160543546

IUPAC5-[(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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC.CC(C)(C)CC(=O)C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C)C(C)(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H50N2O5.C22H37NO4.CH4/c1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17;1-20(2,3)11-13(24)10-14(21(4,5)6)18(25)23-12-15-16(22(15,7)8)17(23)19(26)27-9;/h17-18,20-21,23-25,35H,9-16H2,1-8H3,(H2,31,36);14-17H,10-12H2,1-9H3;1H4/t18?,20-,21?,23?,24-,25?;14-,15?,16?,17+;/m11./s1
InChIKeyQXCQKHLEUGEEFH-RMOGQTBZSA-N
MW914.32 g/mol
LogP8.48
Rot. Bonds16

About 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 160543546) has the molecular formula C53H91N3O9 and a molecular weight of 914.32 g/mol. Its IUPAC name is 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name5-[(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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID160543546
Molecular FormulaC53H91N3O9
Molecular Weight914.32 g/mol
Exact Mass913.68
IUPAC Name5-[(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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC.CC(C)(C)CC(=O)C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C)C(C)(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H50N2O5.C22H37NO4.CH4/c1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17;1-20(2,3)11-13(24)10-14(21(4,5)6)18(25)23-12-15-16(22(15,7)8)17(23)19(26)27-9;/h17-18,20-21,23-25,35H,9-16H2,1-8H3,(H2,31,36);14-17H,10-12H2,1-9H3;1H4/t18?,20-,21?,23?,24-,25?;14-,15?,16?,17+;/m11./s1
InChIKeyQXCQKHLEUGEEFH-RMOGQTBZSA-N
XLogP8.48
TPSA181.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.32
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 160543546) is 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is C.CC(C)(C)CC(=O)C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C)C(C)(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is QXCQKHLEUGEEFH-RMOGQTBZSA-N. The full InChI is InChI=1S/C30H50N2O5.C22H37NO4.CH4/c1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17;1-20(2,3)11-13(24)10-14(21(4,5)6)18(25)23-12-15-16(22(15,7)8)17(23)19(26)27-9;/h17-18,20-21,23-25,35H,9-16H2,1-8H3,(H2,31,36);14-17H,10-12H2,1-9H3;1H4/t18?,20-,21?,23?,24-,25?;14-,15?,16?,17+;/m11./s1.
What are the key properties of 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 914.32 g/mol, XLogP of 8.48, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methane;methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 160543546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).