dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate

C52H95N3O8 — CID 171795852

About dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate

dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate (PubChem CID 171795852) has the molecular formula C52H95N3O8 and a molecular weight of 890.34 g/mol. Its IUPAC name is dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate.

Molecular Properties

• Compound Name: dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate
• PubChem CID: 171795852
• Molecular Formula: C52H95N3O8
• Molecular Weight: 890.34 g/mol
• Exact Mass: 889.71
• IUPAC Name: dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCC(C(=O)OCCCCC)C(=O)OCCCCC)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C52H95N3O8/c1-6-10-14-16-19-25-34-44(35-26-20-17-15-11-7-2)63-46(56)37-28-21-18-23-29-39-55(41-33-38-54-48-47(53-5)49(57)50(48)58)40-30-24-22-27-36-45(51(59)61-42-31-12-8-3)52(60)62-43-32-13-9-4/h44-45,53-54H,6-43H2,1-5H3
• InChIKey: CTVIJKCEPFYMFY-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.34
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate?

The IUPAC name of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate (CID 171795852) is dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate.

What is the SMILES notation for dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate?

The canonical SMILES for dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCC(C(=O)OCCCCC)C(=O)OCCCCC)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate?

The InChIKey is CTVIJKCEPFYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H95N3O8/c1-6-10-14-16-19-25-34-44(35-26-20-17-15-11-7-2)63-46(56)37-28-21-18-23-29-39-55(41-33-38-54-48-47(53-5)49(57)50(48)58)40-30-24-22-27-36-45(51(59)61-42-31-12-8-3)52(60)62-43-32-13-9-4/h44-45,53-54H,6-43H2,1-5H3.

What are the key properties of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate?

dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate has a molecular weight of 890.34 g/mol, XLogP of 12.22, 46 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate is sourced from PubChem (CID 171795852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).