(4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one

C54H97N3O6 — CID 157354984

IUPAC(4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)N[C@@H](CCC(=O)C(C)(C)C)C(=O)C(C)(C)C.CC(C)(C)N[C@H](CCCC(=O)C(C)(C)C)C(=O)C(C)(C)C.CC(C)Nc1cc(C(=O)C(C)(C)C)cc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C19H29NO2.C18H35NO2.C17H33NO2/c1-12(2)20-15-10-13(16(21)18(3,4)5)9-14(11-15)17(22)19(6,7)8;1-16(2,3)14(20)12-10-11-13(19-18(7,8)9)15(21)17(4,5)6;1-15(2,3)13(19)11-10-12(18-17(7,8)9)14(20)16(4,5)6/h9-12,20H,1-8H3;13,19H,10-12H2,1-9H3;12,18H,10-11H2,1-9H3/t;13-;12-/m.10/s1
InChIKeyBHZAGQNWVHFHTN-HAXVITGESA-N
MW884.38 g/mol
LogP12.86
Rot. Bonds15

About (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one

(4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 157354984) has the molecular formula C54H97N3O6 and a molecular weight of 884.38 g/mol. Its IUPAC name is (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name(4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one
PubChem CID157354984
Molecular FormulaC54H97N3O6
Molecular Weight884.38 g/mol
Exact Mass883.74
IUPAC Name(4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)N[C@@H](CCC(=O)C(C)(C)C)C(=O)C(C)(C)C.CC(C)(C)N[C@H](CCCC(=O)C(C)(C)C)C(=O)C(C)(C)C.CC(C)Nc1cc(C(=O)C(C)(C)C)cc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C19H29NO2.C18H35NO2.C17H33NO2/c1-12(2)20-15-10-13(16(21)18(3,4)5)9-14(11-15)17(22)19(6,7)8;1-16(2,3)14(20)12-10-11-13(19-18(7,8)9)15(21)17(4,5)6;1-15(2,3)13(19)11-10-12(18-17(7,8)9)14(20)16(4,5)6/h9-12,20H,1-8H3;13,19H,10-12H2,1-9H3;12,18H,10-11H2,1-9H3/t;13-;12-/m.10/s1
InChIKeyBHZAGQNWVHFHTN-HAXVITGESA-N
XLogP12.86
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.38
LogP ≤ 512.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide
CID 166965355
2-(propan-2-ylamino)-N-(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)acetamide
CID 167423969
2,2,8,8-tetramethyl-4-(methylamino)nonane-3,7-dione
CID 167423974
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
CID 171419319
(4S)-4-(tert-butylamino)-2,2-dimethyl-7-morpholin-4-ylheptan-3-one
CID 176762057
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
CID 169301958
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one
CID 58061649
8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one
CID 170794418

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one (CID 157354984) is (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)N[C@@H](CCC(=O)C(C)(C)C)C(=O)C(C)(C)C.CC(C)(C)N[C@H](CCCC(=O)C(C)(C)C)C(=O)C(C)(C)C.CC(C)Nc1cc(C(=O)C(C)(C)C)cc(C(=O)C(C)(C)C)c1.
What is the InChIKey of (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is BHZAGQNWVHFHTN-HAXVITGESA-N. The full InChI is InChI=1S/C19H29NO2.C18H35NO2.C17H33NO2/c1-12(2)20-15-10-13(16(21)18(3,4)5)9-14(11-15)17(22)19(6,7)8;1-16(2,3)14(20)12-10-11-13(19-18(7,8)9)15(21)17(4,5)6;1-15(2,3)13(19)11-10-12(18-17(7,8)9)14(20)16(4,5)6/h9-12,20H,1-8H3;13,19H,10-12H2,1-9H3;12,18H,10-11H2,1-9H3/t;13-;12-/m.10/s1.
What are the key properties of (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one?
(4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 884.38 g/mol, XLogP of 12.86, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 157354984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).