tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C37H44N2O5 — CID 11758235

IUPACtert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](CC(/C=C/c2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)OC1(C)C
InChIInChI=1S/C37H44N2O5/c1-36(2,3)44-35(42)39-30(22-26-16-10-7-11-17-26)32(43-37(39,4)5)24-28(21-20-25-14-8-6-9-15-25)34(41)38-33-29-19-13-12-18-27(29)23-31(33)40/h6-21,28,30-33,40H,22-24H2,1-5H3,(H,38,41)/b21-20+/t28?,30-,31+,32-,33-/m0/s1
InChIKeyDROIMYACJWMKQX-IWRKRFNXSA-N
MW596.77 g/mol
LogP6.46
Rot. Bonds8

About tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11758235) has the molecular formula C37H44N2O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11758235
Molecular FormulaC37H44N2O5
Molecular Weight596.77 g/mol
Exact Mass596.33
IUPAC Nametert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](CC(/C=C/c2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)OC1(C)C
InChIInChI=1S/C37H44N2O5/c1-36(2,3)44-35(42)39-30(22-26-16-10-7-11-17-26)32(43-37(39,4)5)24-28(21-20-25-14-8-6-9-15-25)34(41)38-33-29-19-13-12-18-27(29)23-31(33)40/h6-21,28,30-33,40H,22-24H2,1-5H3,(H,38,41)/b21-20+/t28?,30-,31+,32-,33-/m0/s1
InChIKeyDROIMYACJWMKQX-IWRKRFNXSA-N
XLogP6.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
CID 10412196
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid
CID 70034666
3-benzyl-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 66922461
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
tert-butyl (4S,5S)-4-benzyl-5-[[(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-3,4-dihydro-2H-isoquinolin-4-yl]-1H-pyrrol-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11767314
(2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide
CID 11966885
(2R)-2-[[(4S,5S)-4-(2,2-dimethyl-4-phenylmethoxybutyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]butanoic acid
CID 22882417

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11758235) is tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](CC(/C=C/c2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DROIMYACJWMKQX-IWRKRFNXSA-N. The full InChI is InChI=1S/C37H44N2O5/c1-36(2,3)44-35(42)39-30(22-26-16-10-7-11-17-26)32(43-37(39,4)5)24-28(21-20-25-14-8-6-9-15-25)34(41)38-33-29-19-13-12-18-27(29)23-31(33)40/h6-21,28,30-33,40H,22-24H2,1-5H3,(H,38,41)/b21-20+/t28?,30-,31+,32-,33-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 596.77 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11758235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).