[1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid

C26H37N3O6 — CID 146629893

About [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid

[1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid (PubChem CID 146629893) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid
• PubChem CID: 146629893
• Molecular Formula: C26H37N3O6
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.27
• IUPAC Name: [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid
• SMILES: CCC(NC(=O)O)C(CN1C(=O)c2ccccc2C1=O)CC1(CCNC(=O)OC(C)(C)C)CCC1
• InChI: InChI=1S/C26H37N3O6/c1-5-20(28-23(32)33)17(16-29-21(30)18-9-6-7-10-19(18)22(29)31)15-26(11-8-12-26)13-14-27-24(34)35-25(2,3)4/h6-7,9-10,17,20,28H,5,8,11-16H2,1-4H3,(H,27,34)(H,32,33)
• InChIKey: LBNGEMJMFCRIAA-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid?

The IUPAC name of [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid (CID 146629893) is [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid.

What is the SMILES notation for [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid?

The canonical SMILES for [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid is CCC(NC(=O)O)C(CN1C(=O)c2ccccc2C1=O)CC1(CCNC(=O)OC(C)(C)C)CCC1.

What is the InChIKey of [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid?

The InChIKey is LBNGEMJMFCRIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-5-20(28-23(32)33)17(16-29-21(30)18-9-6-7-10-19(18)22(29)31)15-26(11-8-12-26)13-14-27-24(34)35-25(2,3)4/h6-7,9-10,17,20,28H,5,8,11-16H2,1-4H3,(H,27,34)(H,32,33).

What are the key properties of [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid?

[1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid has a molecular weight of 487.60 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid is sourced from PubChem (CID 146629893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).