N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide

C27H38ClN3O7 — CID 170061434

About N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide

N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide (PubChem CID 170061434) has the molecular formula C27H38ClN3O7 and a molecular weight of 552.07 g/mol. Its IUPAC name is N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide.

Molecular Properties

• Compound Name: N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide
• PubChem CID: 170061434
• Molecular Formula: C27H38ClN3O7
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide
• SMILES: NC(=O)C(CCC=O)N1C(=O)c2cccc(NC(=O)CCCCCOCCOCCCCCCCl)c2C1=O
• InChI: InChI=1S/C27H38ClN3O7/c28-14-5-1-2-6-16-37-18-19-38-17-7-3-4-13-23(33)30-21-11-8-10-20-24(21)27(36)31(26(20)35)22(25(29)34)12-9-15-32/h8,10-11,15,22H,1-7,9,12-14,16-19H2,(H2,29,34)(H,30,33)
• InChIKey: DNBFVTWAZODXAZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 145.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide?

The IUPAC name of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide (CID 170061434) is N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide.

What is the SMILES notation for N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide?

The canonical SMILES for N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide is NC(=O)C(CCC=O)N1C(=O)c2cccc(NC(=O)CCCCCOCCOCCCCCCCl)c2C1=O.

What is the InChIKey of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide?

The InChIKey is DNBFVTWAZODXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O7/c28-14-5-1-2-6-16-37-18-19-38-17-7-3-4-13-23(33)30-21-11-8-10-20-24(21)27(36)31(26(20)35)22(25(29)34)12-9-15-32/h8,10-11,15,22H,1-7,9,12-14,16-19H2,(H2,29,34)(H,30,33).

What are the key properties of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide?

N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide has a molecular weight of 552.07 g/mol, XLogP of 3.45, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide is sourced from PubChem (CID 170061434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).