tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate

C26H37N3O7 — CID 134579943

About tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate (PubChem CID 134579943) has the molecular formula C26H37N3O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
• PubChem CID: 134579943
• Molecular Formula: C26H37N3O7
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.26
• IUPAC Name: tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O
• InChI: InChI=1S/C26H37N3O7/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-16-13-17(7-8-19(16)23(29)32)34-18-11-12-28(15-18)24(33)36-26(4,5)6/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31)/t18-,20?/m0/s1
• InChIKey: UJCVQAYLWHRVQA-LROBGIAVSA-N
• XLogP: 3.01
• TPSA: 128.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate (CID 134579943) is tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.

What is the InChIKey of tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate?

The InChIKey is UJCVQAYLWHRVQA-LROBGIAVSA-N. The full InChI is InChI=1S/C26H37N3O7/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-16-13-17(7-8-19(16)23(29)32)34-18-11-12-28(15-18)24(33)36-26(4,5)6/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31)/t18-,20?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134579943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).