methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate

C65H126N4O8 — CID 90207778

About methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate (PubChem CID 90207778) has the molecular formula C65H126N4O8 and a molecular weight of 1091.74 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 90207778
• Molecular Formula: C65H126N4O8
• Molecular Weight: 1091.74 g/mol
• Exact Mass: 1090.96
• IUPAC Name: methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)CCN(CCN(CCN(CCC(=O)OC)CCC(=O)OCCCCCCCCCCCC)C1CCCCC1)C(C)CC
• InChI: InChI=1S/C65H126N4O8/c1-7-11-14-17-20-23-26-29-32-38-57-75-63(71)44-48-66(47-43-62(70)74-6)52-54-69(61-41-36-35-37-42-61)56-55-68(60(5)10-4)53-51-67(49-45-64(72)76-58-39-33-30-27-24-21-18-15-12-8-2)50-46-65(73)77-59-40-34-31-28-25-22-19-16-13-9-3/h60-61H,7-59H2,1-6H3
• InChIKey: IXDPUHMRYZOGAD-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.74
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate (CID 90207778) is methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)CCN(CCN(CCN(CCC(=O)OC)CCC(=O)OCCCCCCCCCCCC)C1CCCCC1)C(C)CC.

What is the InChIKey of methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The InChIKey is IXDPUHMRYZOGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H126N4O8/c1-7-11-14-17-20-23-26-29-32-38-57-75-63(71)44-48-66(47-43-62(70)74-6)52-54-69(61-41-36-35-37-42-61)56-55-68(60(5)10-4)53-51-67(49-45-64(72)76-58-39-33-30-27-24-21-18-15-12-8-2)50-46-65(73)77-59-40-34-31-28-25-22-19-16-13-9-3/h60-61H,7-59H2,1-6H3.

What are the key properties of methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1091.74 g/mol, XLogP of 15.45, 57 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-butan-2-ylamino]ethyl-cyclohexylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 90207778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).