(3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione

C26H40N2O4 — CID 160620662

IUPAC(3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione
SMILESC#CCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C)C(O)C(=O)CCC=C
InChIInChI=1S/C26H40N2O4/c1-8-10-12-16(22(31)18(29)13-11-9-2)14-19(30)21-20-17(26(20,6)7)15-28(21)24(32)23(27)25(3,4)5/h1,9,16-17,20-23,31H,2,10-15,27H2,3-7H3/t16-,17?,20+,21-,22?,23-/m1/s1
InChIKeyZKLZPBOEFHHHTE-GQOLDARFSA-N
MW444.62 g/mol
LogP2.73
Rot. Bonds11

About (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione

(3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione (PubChem CID 160620662) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione.

Molecular Properties

Compound Name(3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione
PubChem CID160620662
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name(3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione
SMILESC#CCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C)C(O)C(=O)CCC=C
InChIInChI=1S/C26H40N2O4/c1-8-10-12-16(22(31)18(29)13-11-9-2)14-19(30)21-20-17(26(20,6)7)15-28(21)24(32)23(27)25(3,4)5/h1,9,16-17,20-23,31H,2,10-15,27H2,3-7H3/t16-,17?,20+,21-,22?,23-/m1/s1
InChIKeyZKLZPBOEFHHHTE-GQOLDARFSA-N
XLogP2.73
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione with MolForge

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Related Compounds

1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 161339302
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 118703554
(1R)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818626
1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 161341425
1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea
CID 159903885
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705594
(1R,2S,5S)-3-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194187
1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea
CID 159507754
1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione
CID 158718244
(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
CID 160856374
ethyl 3-[[(2S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoate
CID 58705564

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione?
The IUPAC name of (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione (CID 160620662) is (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione.
What is the SMILES notation for (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione?
The canonical SMILES for (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione is C#CCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C)C(O)C(=O)CCC=C.
What is the InChIKey of (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione?
The InChIKey is ZKLZPBOEFHHHTE-GQOLDARFSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-8-10-12-16(22(31)18(29)13-11-9-2)14-19(30)21-20-17(26(20,6)7)15-28(21)24(32)23(27)25(3,4)5/h1,9,16-17,20-23,31H,2,10-15,27H2,3-7H3/t16-,17?,20+,21-,22?,23-/m1/s1.
What are the key properties of (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione?
(3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione has a molecular weight of 444.62 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione is sourced from PubChem (CID 160620662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).