tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H32N2O5 — CID 23656533

IUPACtert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC1=CC(=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H32N2O5/c1-7-29-18-14-19(26)25(17(18)13-16-11-9-8-10-12-16)21(27)20(15(2)3)24-22(28)30-23(4,5)6/h8-12,14-15,17,20H,7,13H2,1-6H3,(H,24,28)/t17-,20-/m0/s1
InChIKeyJELYYIDXTPTLPH-PXNSSMCTSA-N
MW416.52 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 23656533) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID23656533
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC1=CC(=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H32N2O5/c1-7-29-18-14-19(26)25(17(18)13-16-11-9-8-10-12-16)21(27)20(15(2)3)24-22(28)30-23(4,5)6/h8-12,14-15,17,20H,7,13H2,1-6H3,(H,24,28)/t17-,20-/m0/s1
InChIKeyJELYYIDXTPTLPH-PXNSSMCTSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 51351078
tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23656375
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate
CID 137492019
ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate
CID 137492075
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
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-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 23656533) is tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC1=CC(=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JELYYIDXTPTLPH-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-7-29-18-14-19(26)25(17(18)13-16-11-9-8-10-12-16)21(27)20(15(2)3)24-22(28)30-23(4,5)6/h8-12,14-15,17,20H,7,13H2,1-6H3,(H,24,28)/t17-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23656533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).