[3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)

C32H59N3O3Y2-4 — CID 158566627

IUPAC[3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)
SMILESCC.C[N-]C(=O)C(C)C(C)[C@H]1CC[C@@H](C)[C@H]1C.C[N-]C(=O)C(C)C(C)c1noc2c1CCCC2.[CH2-]C.[CH2-]C.[Y].[Y]
InChIInChI=1S/C13H20N2O2.C13H25NO.C2H6.2C2H5.2Y/c1-8(9(2)13(16)14-3)12-10-6-4-5-7-11(10)17-15-12;1-8-6-7-12(9(8)2)10(3)11(4)13(15)14-5;3*1-2;;/h8-9H,4-7H2,1-3H3,(H,14,16);8-12H,6-7H2,1-5H3,(H,14,15);1-2H3;2*1H2,2H3;;/q;;;2*-1;;/p-2/t;8-,9-,10?,11?,12+;;;;;/m.1...../s1
InChIKeyJUKKSHZGMIHILU-YALZHMMBSA-L
MW711.65 g/mol
LogP9.00
Rot. Bonds6

About [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)

[3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium) (PubChem CID 158566627) has the molecular formula C32H59N3O3Y2-4 and a molecular weight of 711.65 g/mol. Its IUPAC name is [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium).

Molecular Properties

Compound Name[3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)
PubChem CID158566627
Molecular FormulaC32H59N3O3Y2-4
Molecular Weight711.65 g/mol
Exact Mass711.27
IUPAC Name[3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)
SMILESCC.C[N-]C(=O)C(C)C(C)[C@H]1CC[C@@H](C)[C@H]1C.C[N-]C(=O)C(C)C(C)c1noc2c1CCCC2.[CH2-]C.[CH2-]C.[Y].[Y]
InChIInChI=1S/C13H20N2O2.C13H25NO.C2H6.2C2H5.2Y/c1-8(9(2)13(16)14-3)12-10-6-4-5-7-11(10)17-15-12;1-8-6-7-12(9(8)2)10(3)11(4)13(15)14-5;3*1-2;;/h8-9H,4-7H2,1-3H3,(H,14,16);8-12H,6-7H2,1-5H3,(H,14,15);1-2H3;2*1H2,2H3;;/q;;;2*-1;;/p-2/t;8-,9-,10?,11?,12+;;;;;/m.1...../s1
InChIKeyJUKKSHZGMIHILU-YALZHMMBSA-L
XLogP9.00
TPSA88.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.65
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium) with MolForge

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Related Compounds

(1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 157237324
ethane;ethane;methyl-[3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoyl]azanide;yttrium
CID 162203367
3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten
CID 158642845
N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3245435
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96550308
N,2-dimethyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanamide
CID 159530165
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297
N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 154758302
1,2-dimethyl-3-propan-2-ylcyclopentane
CID 544190
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 52902738
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 124572810
3-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-4-carboxylic acid
CID 83861487

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)?
The IUPAC name of [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium) (CID 158566627) is [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium).
What is the SMILES notation for [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)?
The canonical SMILES for [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium) is CC.C[N-]C(=O)C(C)C(C)[C@H]1CC[C@@H](C)[C@H]1C.C[N-]C(=O)C(C)C(C)c1noc2c1CCCC2.[CH2-]C.[CH2-]C.[Y].[Y].
What is the InChIKey of [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)?
The InChIKey is JUKKSHZGMIHILU-YALZHMMBSA-L. The full InChI is InChI=1S/C13H20N2O2.C13H25NO.C2H6.2C2H5.2Y/c1-8(9(2)13(16)14-3)12-10-6-4-5-7-11(10)17-15-12;1-8-6-7-12(9(8)2)10(3)11(4)13(15)14-5;3*1-2;;/h8-9H,4-7H2,1-3H3,(H,14,16);8-12H,6-7H2,1-5H3,(H,14,15);1-2H3;2*1H2,2H3;;/q;;;2*-1;;/p-2/t;8-,9-,10?,11?,12+;;;;;/m.1...../s1.
What are the key properties of [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium)?
[3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium) has a molecular weight of 711.65 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R,3R)-2,3-dimethylcyclopentyl]-2-methylbutanoyl]-methylazanide;ethane;ethane;methyl-[2-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)butanoyl]azanide;bis(yttrium) is sourced from PubChem (CID 158566627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).