methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C30H39N3O7 — CID 67365862

About methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67365862) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 67365862
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: COC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3ccc(CNC(C)(C)C(=O)OC(C)(C)C)cc3)=C2C1
• InChI: InChI=1S/C30H39N3O7/c1-29(2,3)40-28(37)30(4,5)32-15-19-7-9-20(10-8-19)18-39-26-22-17-33(16-21(22)11-13-24(26)34)23(27(31)36)12-14-25(35)38-6/h7-11,13,16,23,32H,12,14-15,17-18H2,1-6H3,(H2,31,36)
• InChIKey: DNZVXEUFEJNFFO-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67365862) is methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3ccc(CNC(C)(C)C(=O)OC(C)(C)C)cc3)=C2C1.

What is the InChIKey of methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is DNZVXEUFEJNFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-29(2,3)40-28(37)30(4,5)32-15-19-7-9-20(10-8-19)18-39-26-22-17-33(16-21(22)11-13-24(26)34)23(27(31)36)12-14-25(35)38-6/h7-11,13,16,23,32H,12,14-15,17-18H2,1-6H3,(H2,31,36).

What are the key properties of methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 553.66 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-4-[7-[[4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67365862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).