tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C26H39N3O8 — CID 11341397

IUPACtert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOCCC[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O8/c1-17-20(18-13-10-9-11-14-18)35-23(32)28(17)21(30)19(15-12-16-34-8)29(24(33)37-26(5,6)7)27-22(31)36-25(2,3)4/h9-11,13-14,17,19-20H,12,15-16H2,1-8H3,(H,27,31)/t17-,19-,20-/m0/s1
InChIKeyZJBZXNINOJLFGE-IHPCNDPISA-N
MW521.61 g/mol
LogP4.57
Rot. Bonds7

About tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 11341397) has the molecular formula C26H39N3O8 and a molecular weight of 521.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID11341397
Molecular FormulaC26H39N3O8
Molecular Weight521.61 g/mol
Exact Mass521.27
IUPAC Nametert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOCCC[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O8/c1-17-20(18-13-10-9-11-14-18)35-23(32)28(17)21(30)19(15-12-16-34-8)29(24(33)37-26(5,6)7)27-22(31)36-25(2,3)4/h9-11,13-14,17,19-20H,12,15-16H2,1-8H3,(H,27,31)/t17-,19-,20-/m0/s1
InChIKeyZJBZXNINOJLFGE-IHPCNDPISA-N
XLogP4.57
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 11341397) is tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is COCCC[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is ZJBZXNINOJLFGE-IHPCNDPISA-N. The full InChI is InChI=1S/C26H39N3O8/c1-17-20(18-13-10-9-11-14-18)35-23(32)28(17)21(30)19(15-12-16-34-8)29(24(33)37-26(5,6)7)27-22(31)36-25(2,3)4/h9-11,13-14,17,19-20H,12,15-16H2,1-8H3,(H,27,31)/t17-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 521.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-methoxy-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 11341397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).