[(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate

C26H39NO4 — CID 154716249

IUPAC[(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1CC(NC(=O)c2ccccc2)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C26H39NO4/c1-18(28)30-23(19-11-7-5-8-12-19)17-22-15-21(16-24(31-22)26(2,3)4)27-25(29)20-13-9-6-10-14-20/h6,9-10,13-14,19,21-24H,5,7-8,11-12,15-17H2,1-4H3,(H,27,29)/t21?,22-,23+,24+/m0/s1
InChIKeyUNECNICYOHAVQJ-KXAQAYKOSA-N
MW429.60 g/mol
LogP5.28
Rot. Bonds6

About [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate

[(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 154716249) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID154716249
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name[(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1CC(NC(=O)c2ccccc2)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C26H39NO4/c1-18(28)30-23(19-11-7-5-8-12-19)17-22-15-21(16-24(31-22)26(2,3)4)27-25(29)20-13-9-6-10-14-20/h6,9-10,13-14,19,21-24H,5,7-8,11-12,15-17H2,1-4H3,(H,27,29)/t21?,22-,23+,24+/m0/s1
InChIKeyUNECNICYOHAVQJ-KXAQAYKOSA-N
XLogP5.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate with MolForge

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Related Compounds

trans-methyl (1R,2R)-2-[(R)-benzamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247333
1,1-Dimethyl-4-phenyl-2-phenylcarboxamidopentanoic anhydride
CID 9895523
1,1-Dimethyl-2-phenylcarboxamidohexanoic anhydride
CID 44354931
1,1-Dimethyl-2-phenylcarboxamidoheptanoic anhydride
CID 44354936
1,1-Dimethyl-2-phenylcarboxamidopentanoic anhydride
CID 44354971
1,1-Dimethyl-2-phenylcarboxamidooctanoic anhydride
CID 44355072
1,1-Dimethyl-2-phenylcarboxamidononanoic anhydride
CID 44355083
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R,6R)-4-[2-(methylamino)-2-oxoethyl]-3-[[4-(methylcarbamoyl)phenyl]methyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 44461845
Ethyl 3-[(2-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 4310629
N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]biphenyl-2-carboxamide
CID 91761800
trans-methyl (1S,2S)-2-[(S)-benzamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247343
Ethyl 3-[(4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 5207633

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate (CID 154716249) is [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate is CC(=O)O[C@H](C[C@@H]1CC(NC(=O)c2ccccc2)C[C@H](C(C)(C)C)O1)C1CCCCC1.
What is the InChIKey of [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is UNECNICYOHAVQJ-KXAQAYKOSA-N. The full InChI is InChI=1S/C26H39NO4/c1-18(28)30-23(19-11-7-5-8-12-19)17-22-15-21(16-24(31-22)26(2,3)4)27-25(29)20-13-9-6-10-14-20/h6,9-10,13-14,19,21-24H,5,7-8,11-12,15-17H2,1-4H3,(H,27,29)/t21?,22-,23+,24+/m0/s1.
What are the key properties of [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 429.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 154716249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).