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

C38H43N3O5 — CID 11767314

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](C[C@]2(Cc3ccccc3)NC=C([C@@H]3CNC(=O)c4ccccc43)C2=O)OC1(C)C
InChIInChI=1S/C38H43N3O5/c1-36(2,3)46-35(44)41-31(20-25-14-8-6-9-15-25)32(45-37(41,4)5)22-38(21-26-16-10-7-11-17-26)33(42)30(24-40-38)29-23-39-34(43)28-19-13-12-18-27(28)29/h6-19,24,29,31-32,40H,20-23H2,1-5H3,(H,39,43)/t29-,31+,32+,38+/m1/s1
InChIKeyJZCGVCBEANNEIM-OPLHYENRSA-N
MW621.78 g/mol
LogP5.92
Rot. Bonds7

About 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

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 (PubChem CID 11767314) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11767314
Molecular FormulaC38H43N3O5
Molecular Weight621.78 g/mol
Exact Mass621.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](C[C@]2(Cc3ccccc3)NC=C([C@@H]3CNC(=O)c4ccccc43)C2=O)OC1(C)C
InChIInChI=1S/C38H43N3O5/c1-36(2,3)46-35(44)41-31(20-25-14-8-6-9-15-25)32(45-37(41,4)5)22-38(21-26-16-10-7-11-17-26)33(42)30(24-40-38)29-23-39-34(43)28-19-13-12-18-27(28)29/h6-19,24,29,31-32,40H,20-23H2,1-5H3,(H,39,43)/t29-,31+,32+,38+/m1/s1
InChIKeyJZCGVCBEANNEIM-OPLHYENRSA-N
XLogP5.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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 (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
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 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4R,5S)-4-benzyl-2,2-dimethyl-5-[4-(2-oxo-1-pyridinyl)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70240794
(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 67908555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](C[C@]2(Cc3ccccc3)NC=C([C@@H]3CNC(=O)c4ccccc43)C2=O)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is JZCGVCBEANNEIM-OPLHYENRSA-N. The full InChI is InChI=1S/C38H43N3O5/c1-36(2,3)46-35(44)41-31(20-25-14-8-6-9-15-25)32(45-37(41,4)5)22-38(21-26-16-10-7-11-17-26)33(42)30(24-40-38)29-23-39-34(43)28-19-13-12-18-27(28)29/h6-19,24,29,31-32,40H,20-23H2,1-5H3,(H,39,43)/t29-,31+,32+,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 621.78 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11767314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).