2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide

C28H39N5O7 — CID 167027588

About 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide

2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide (PubChem CID 167027588) has the molecular formula C28H39N5O7 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide
• PubChem CID: 167027588
• Molecular Formula: C28H39N5O7
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide
• SMILES: CCC(C)NC(CCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC(C)C
• InChI: InChI=1S/C28H39N5O7/c1-5-17(4)31-19(25(36)30-16(2)3)10-6-7-14-29-23(35)15-40-21-11-8-9-18-24(21)28(39)33(27(18)38)20-12-13-22(34)32-26(20)37/h8-9,11,16-17,19-20,31H,5-7,10,12-15H2,1-4H3,(H,29,35)(H,30,36)(H,32,34,37)
• InChIKey: GUTZZQMDTOLPLR-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide?

The IUPAC name of 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide (CID 167027588) is 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide.

What is the SMILES notation for 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide?

The canonical SMILES for 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide is CCC(C)NC(CCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC(C)C.

What is the InChIKey of 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide?

The InChIKey is GUTZZQMDTOLPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O7/c1-5-17(4)31-19(25(36)30-16(2)3)10-6-7-14-29-23(35)15-40-21-11-8-9-18-24(21)28(39)33(27(18)38)20-12-13-22(34)32-26(20)37/h8-9,11,16-17,19-20,31H,5-7,10,12-15H2,1-4H3,(H,29,35)(H,30,36)(H,32,34,37).

What are the key properties of 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide?

2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide has a molecular weight of 557.65 g/mol, XLogP of 1.03, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide is sourced from PubChem (CID 167027588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).