tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C26H38N2O4 — CID 156628381

IUPACtert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O4/c1-19(2)16-22(27-25(31)32-26(3,4)5)14-13-21(17-20-10-7-6-8-11-20)24(30)28-15-9-12-23(28)18-29/h6-8,10-11,13-14,18-19,21-23H,9,12,15-17H2,1-5H3,(H,27,31)/b14-13+/t21-,22-,23+/m1/s1
InChIKeyYCLFFEOCHIPTCC-WRKMXGJFSA-N
MW442.60 g/mol
LogP4.53
Rot. Bonds9

About tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 156628381) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
PubChem CID156628381
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Nametert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O4/c1-19(2)16-22(27-25(31)32-26(3,4)5)14-13-21(17-20-10-7-6-8-11-20)24(30)28-15-9-12-23(28)18-29/h6-8,10-11,13-14,18-19,21-23H,9,12,15-17H2,1-5H3,(H,27,31)/b14-13+/t21-,22-,23+/m1/s1
InChIKeyYCLFFEOCHIPTCC-WRKMXGJFSA-N
XLogP4.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 155662132
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 155662160
tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 154944773
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146623899
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 159635703
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 172760929
tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 91540229
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 58918923
propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
CID 158005203
methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 155662152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The InChIKey is YCLFFEOCHIPTCC-WRKMXGJFSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-19(2)16-22(27-25(31)32-26(3,4)5)14-13-21(17-20-10-7-6-8-11-20)24(30)28-15-9-12-23(28)18-29/h6-8,10-11,13-14,18-19,21-23H,9,12,15-17H2,1-5H3,(H,27,31)/b14-13+/t21-,22-,23+/m1/s1.
What are the key properties of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 442.60 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 156628381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).