tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate

About tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate

tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate (PubChem CID 174995453) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
PubChem CID	174995453
Molecular Formula	C26H39N3O6
Molecular Weight	489.61 g/mol
Exact Mass	489.28
IUPAC Name	tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
SMILES	CC(C)C(CCC(CN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI	InChI=1S/C26H39N3O6/c1-16(2)20(28-24(33)35-26(6,7)8)14-13-17(27-23(32)34-25(3,4)5)15-29-21(30)18-11-9-10-12-19(18)22(29)31/h9-12,16-17,20H,13-15H2,1-8H3,(H,27,32)(H,28,33)
InChIKey	VJRYOAFPWOZYNK-UHFFFAOYSA-N
XLogP	4.51
TPSA	114.04 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate (CID 174995453) is tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate is CC(C)C(CCC(CN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?

The InChIKey is VJRYOAFPWOZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-16(2)20(28-24(33)35-26(6,7)8)14-13-17(27-23(32)34-25(3,4)5)15-29-21(30)18-11-9-10-12-19(18)22(29)31/h9-12,16-17,20H,13-15H2,1-8H3,(H,27,32)(H,28,33).

What are the key properties of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?

tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate has a molecular weight of 489.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate is sourced from PubChem (CID 174995453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).