tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C32H45N3O6 — CID 89127652

IUPACtert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C32H45N3O6/c1-21(2)25-11-9-22(17-26(25)33)20-39-24-10-12-27-23(18-24)13-16-35(27)28(36)19-34(30(38)41-32(6,7)8)15-14-29(37)40-31(3,4)5/h9-12,17-18,21H,13-16,19-20,33H2,1-8H3
InChIKeyCCASXIMJTDOLNY-UHFFFAOYSA-N
MW567.73 g/mol
LogP5.83
Rot. Bonds9

About tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 89127652) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID89127652
Molecular FormulaC32H45N3O6
Molecular Weight567.73 g/mol
Exact Mass567.33
IUPAC Nametert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C32H45N3O6/c1-21(2)25-11-9-22(17-26(25)33)20-39-24-10-12-27-23(18-24)13-16-35(27)28(36)19-34(30(38)41-32(6,7)8)15-14-29(37)40-31(3,4)5/h9-12,17-18,21H,13-16,19-20,33H2,1-8H3
InChIKeyCCASXIMJTDOLNY-UHFFFAOYSA-N
XLogP5.83
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 89127652) is tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is CCASXIMJTDOLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-21(2)25-11-9-22(17-26(25)33)20-39-24-10-12-27-23(18-24)13-16-35(27)28(36)19-34(30(38)41-32(6,7)8)15-14-29(37)40-31(3,4)5/h9-12,17-18,21H,13-16,19-20,33H2,1-8H3.
What are the key properties of tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 567.73 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-[(3-amino-4-propan-2-ylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 89127652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).