tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate

C26H41NO5 — CID 118652325

IUPACtert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate
SMILESCC(C)CC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCO[C@@H]1CCc1ccccc1
InChIInChI=1S/C26H41NO5/c1-18(2)12-14-21-19(3)31-24(28)22(27-25(29)32-26(4,5)6)16-17-30-23(21)15-13-20-10-8-7-9-11-20/h7-11,18-19,21-23H,12-17H2,1-6H3,(H,27,29)/t19-,21-,22-,23+/m0/s1
InChIKeyOILQQOMGLWTDDB-XXTHSBEZSA-N
MW447.62 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate

tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate (PubChem CID 118652325) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate
PubChem CID118652325
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Nametert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate
SMILESCC(C)CC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCO[C@@H]1CCc1ccccc1
InChIInChI=1S/C26H41NO5/c1-18(2)12-14-21-19(3)31-24(28)22(27-25(29)32-26(4,5)6)16-17-30-23(21)15-13-20-10-8-7-9-11-20/h7-11,18-19,21-23H,12-17H2,1-6H3,(H,27,29)/t19-,21-,22-,23+/m0/s1
InChIKeyOILQQOMGLWTDDB-XXTHSBEZSA-N
XLogP5.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652331
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
[2-[[(2R,3S,4S,7S)-2-benzyl-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118652485
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 157097192
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate (CID 118652325) is tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate is CC(C)CC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCO[C@@H]1CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate?
The InChIKey is OILQQOMGLWTDDB-XXTHSBEZSA-N. The full InChI is InChI=1S/C26H41NO5/c1-18(2)12-14-21-19(3)31-24(28)22(27-25(29)32-26(4,5)6)16-17-30-23(21)15-13-20-10-8-7-9-11-20/h7-11,18-19,21-23H,12-17H2,1-6H3,(H,27,29)/t19-,21-,22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate?
tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate is sourced from PubChem (CID 118652325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).