tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate

C28H34N2O6 — CID 10983848

IUPACtert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O6/c1-28(2,3)36-26(33)29-17-11-10-16-23(31)24(21-14-8-5-9-15-21)25(32)30-22(19-35-27(30)34)18-20-12-6-4-7-13-20/h4-9,12-15,22,24H,10-11,16-19H2,1-3H3,(H,29,33)/t22-,24?/m0/s1
InChIKeyVGABDBSTPRKJIU-OWJIYDKWSA-N
MW494.59 g/mol
LogP4.62
Rot. Bonds10

About tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate

tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate (PubChem CID 10983848) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate
PubChem CID10983848
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Nametert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O6/c1-28(2,3)36-26(33)29-17-11-10-16-23(31)24(21-14-8-5-9-15-21)25(32)30-22(19-35-27(30)34)18-20-12-6-4-7-13-20/h4-9,12-15,22,24H,10-11,16-19H2,1-3H3,(H,29,33)/t22-,24?/m0/s1
InChIKeyVGABDBSTPRKJIU-OWJIYDKWSA-N
XLogP4.62
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4R)-4-benzyl-5-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-5-oxopentyl]carbamate
CID 166831660
tert-butyl N-[(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutyl]carbamate
CID 15675051
tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate
CID 102599818
[4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 129085695
tert-butyl N-[(2R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 134984153
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate (CID 10983848) is tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate?
The InChIKey is VGABDBSTPRKJIU-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-28(2,3)36-26(33)29-17-11-10-16-23(31)24(21-14-8-5-9-15-21)25(32)30-22(19-35-27(30)34)18-20-12-6-4-7-13-20/h4-9,12-15,22,24H,10-11,16-19H2,1-3H3,(H,29,33)/t22-,24?/m0/s1.
What are the key properties of tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate?
tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,7-dioxo-6-phenylheptyl]carbamate is sourced from PubChem (CID 10983848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).