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

C34H48N2O7 — CID 58020522

IUPACtert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOc1cc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1CC(C)C
InChIInChI=1S/C34H48N2O7/c1-23(2)18-26-11-10-24(19-29(26)40-9)22-41-27-12-13-28-25(20-27)14-17-36(28)30(37)21-35(32(39)43-34(6,7)8)16-15-31(38)42-33(3,4)5/h10-13,19-20,23H,14-18,21-22H2,1-9H3
InChIKeySQJLQOFSVMTGKK-UHFFFAOYSA-N
MW596.77 g/mol
LogP6.33
Rot. Bonds11

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

tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 58020522) has the molecular formula C34H48N2O7 and a molecular weight of 596.77 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID58020522
Molecular FormulaC34H48N2O7
Molecular Weight596.77 g/mol
Exact Mass596.35
IUPAC Nametert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOc1cc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1CC(C)C
InChIInChI=1S/C34H48N2O7/c1-23(2)18-26-11-10-24(19-29(26)40-9)22-41-27-12-13-28-25(20-27)14-17-36(28)30(37)21-35(32(39)43-34(6,7)8)16-15-31(38)42-33(3,4)5/h10-13,19-20,23H,14-18,21-22H2,1-9H3
InChIKeySQJLQOFSVMTGKK-UHFFFAOYSA-N
XLogP6.33
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]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-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 58020522) is tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]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-methoxy-4-(2-methylpropyl)phenyl]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-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COc1cc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1CC(C)C.
What is the InChIKey of tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is SQJLQOFSVMTGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O7/c1-23(2)18-26-11-10-24(19-29(26)40-9)22-41-27-12-13-28-25(20-27)14-17-36(28)30(37)21-35(32(39)43-34(6,7)8)16-15-31(38)42-33(3,4)5/h10-13,19-20,23H,14-18,21-22H2,1-9H3.
What are the key properties of tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 596.77 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 58020522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).