dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate

C52H100N2O8 — CID 171795837

About dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate

dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate (PubChem CID 171795837) has the molecular formula C52H100N2O8 and a molecular weight of 881.38 g/mol. Its IUPAC name is dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate.

Molecular Properties

• Compound Name: dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
• PubChem CID: 171795837
• Molecular Formula: C52H100N2O8
• Molecular Weight: 881.38 g/mol
• Exact Mass: 880.75
• IUPAC Name: dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCC(C(=O)OCCCCC)C(=O)OCCCCC)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H100N2O8/c1-8-12-16-18-21-27-36-46(37-28-22-19-17-13-9-2)61-48(55)39-30-23-20-25-31-41-54(43-35-40-53-51(58)62-52(5,6)7)42-32-26-24-29-38-47(49(56)59-44-33-14-10-3)50(57)60-45-34-15-11-4/h46-47H,8-45H2,1-7H3,(H,53,58)
• InChIKey: YMFAZHZOKVXRPU-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.38
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate?

The IUPAC name of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate (CID 171795837) is dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate.

What is the SMILES notation for dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate?

The canonical SMILES for dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCC(C(=O)OCCCCC)C(=O)OCCCCC)CCCNC(=O)OC(C)(C)C.

What is the InChIKey of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate?

The InChIKey is YMFAZHZOKVXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O8/c1-8-12-16-18-21-27-36-46(37-28-22-19-17-13-9-2)61-48(55)39-30-23-20-25-31-41-54(43-35-40-53-51(58)62-52(5,6)7)42-32-26-24-29-38-47(49(56)59-44-33-14-10-3)50(57)60-45-34-15-11-4/h46-47H,8-45H2,1-7H3,(H,53,58).

What are the key properties of dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate?

dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate has a molecular weight of 881.38 g/mol, XLogP of 13.99, 44 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate is sourced from PubChem (CID 171795837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).