tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate

C28H40N2O5 — CID 152904226

IUPACtert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCO1
InChIInChI=1S/C28H40N2O5/c1-20(2)17-21(11-12-26(32)30-15-13-22-9-6-7-10-23(22)30)18-24(31)25-19-29(14-8-16-34-25)27(33)35-28(3,4)5/h6-7,9-12,20-21,25H,8,13-19H2,1-5H3/b12-11+/t21-,25+/m1/s1
InChIKeyUFXLIZXMISJILK-XKAKEGFASA-N
MW484.64 g/mol
LogP4.78
Rot. Bonds7

About tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 152904226) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate
PubChem CID152904226
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Nametert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCO1
InChIInChI=1S/C28H40N2O5/c1-20(2)17-21(11-12-26(32)30-15-13-22-9-6-7-10-23(22)30)18-24(31)25-19-29(14-8-16-34-25)27(33)35-28(3,4)5/h6-7,9-12,20-21,25H,8,13-19H2,1-5H3/b12-11+/t21-,25+/m1/s1
InChIKeyUFXLIZXMISJILK-XKAKEGFASA-N
XLogP4.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 160583306
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671
(E,4R)-1-(2,3-dihydroindol-1-yl)-6-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 159516230
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole
CID 162247303
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
(E,4R)-6-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)hex-2-ene-1,6-dione
CID 159423878
(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
CID 146590063
tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate
CID 149316850
2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
(E,4R,7S)-7-amino-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)non-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 158497033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate (CID 152904226) is tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate is CC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCO1.
What is the InChIKey of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is UFXLIZXMISJILK-XKAKEGFASA-N. The full InChI is InChI=1S/C28H40N2O5/c1-20(2)17-21(11-12-26(32)30-15-13-22-9-6-7-10-23(22)30)18-24(31)25-19-29(14-8-16-34-25)27(33)35-28(3,4)5/h6-7,9-12,20-21,25H,8,13-19H2,1-5H3/b12-11+/t21-,25+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 152904226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).