tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate

C34H38N2O5 — CID 11713764

IUPACtert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C34H38N2O5/c1-24-30(27-18-12-7-13-19-27)40-33(39)36(24)31(37)28(22-25-14-8-5-9-15-25)20-21-29(23-26-16-10-6-11-17-26)35-32(38)41-34(2,3)4/h5-21,24,28-30H,22-23H2,1-4H3,(H,35,38)/b21-20+/t24-,28+,29-,30-/m1/s1
InChIKeyMXROJZABNLSKRI-FHQGEXSPSA-N
MW554.69 g/mol
LogP6.65
Rot. Bonds9

About tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate

tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate (PubChem CID 11713764) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
PubChem CID11713764
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Nametert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C34H38N2O5/c1-24-30(27-18-12-7-13-19-27)40-33(39)36(24)31(37)28(22-25-14-8-5-9-15-25)20-21-29(23-26-16-10-6-11-17-26)35-32(38)41-34(2,3)4/h5-21,24,28-30H,22-23H2,1-4H3,(H,35,38)/b21-20+/t24-,28+,29-,30-/m1/s1
InChIKeyMXROJZABNLSKRI-FHQGEXSPSA-N
XLogP6.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-2-benzyl-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]carbamate
CID 10838182
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 156628381
(4R,5S)-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15714296
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
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-[(E,4S,7S)-7-benzyl-2-methyl-8-oxo-8-(2-oxo-4-azaspiro[2.4]heptan-4-yl)oct-5-en-4-yl]carbamate
CID 154951417
tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 11048169
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937
(4R,5S)-3-[(2R)-2-hydroxypent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13461729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate (CID 11713764) is tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
The InChIKey is MXROJZABNLSKRI-FHQGEXSPSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-24-30(27-18-12-7-13-19-27)40-33(39)36(24)31(37)28(22-25-14-8-5-9-15-25)20-21-29(23-26-16-10-6-11-17-26)35-32(38)41-34(2,3)4/h5-21,24,28-30H,22-23H2,1-4H3,(H,35,38)/b21-20+/t24-,28+,29-,30-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 11713764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).