tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate

C36H44N2O6 — CID 68832071

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(OCc3ccc(CCc4ccccc4)cc3)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44N2O6/c1-35(2,3)43-33(40)30(37-34(41)44-36(4,5)6)23-32(39)38-21-20-28-22-29(18-19-31(28)38)42-24-27-16-14-26(15-17-27)13-12-25-10-8-7-9-11-25/h7-11,14-19,22,30H,12-13,20-21,23-24H2,1-6H3,(H,37,41)
InChIKeyQQFREVGPOJOVGI-UHFFFAOYSA-N
MW600.76 g/mol
LogP6.57
Rot. Bonds10

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 68832071) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
PubChem CID68832071
Molecular FormulaC36H44N2O6
Molecular Weight600.76 g/mol
Exact Mass600.32
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(OCc3ccc(CCc4ccccc4)cc3)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44N2O6/c1-35(2,3)43-33(40)30(37-34(41)44-36(4,5)6)23-32(39)38-21-20-28-22-29(18-19-31(28)38)42-24-27-16-14-26(15-17-27)13-12-25-10-8-7-9-11-25/h7-11,14-19,22,30H,12-13,20-21,23-24H2,1-6H3,(H,37,41)
InChIKeyQQFREVGPOJOVGI-UHFFFAOYSA-N
XLogP6.57
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68830660
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 58020635
tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 68832286
tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140545431
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831261
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
CID 20716548
tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131729799
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 68830918
tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 131723066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate (CID 68832071) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate is CC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(OCc3ccc(CCc4ccccc4)cc3)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
The InChIKey is QQFREVGPOJOVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-35(2,3)43-33(40)30(37-34(41)44-36(4,5)6)23-32(39)38-21-20-28-22-29(18-19-31(28)38)42-24-27-16-14-26(15-17-27)13-12-25-10-8-7-9-11-25/h7-11,14-19,22,30H,12-13,20-21,23-24H2,1-6H3,(H,37,41).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 600.76 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 68832071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).