methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate

C62H113N11O20 — CID 11804507

About methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 11804507) has the molecular formula C62H113N11O20 and a molecular weight of 1332.64 g/mol. Its IUPAC name is methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 11804507
• Molecular Formula: C62H113N11O20
• Molecular Weight: 1332.64 g/mol
• Exact Mass: 1331.82
• IUPAC Name: methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
• SMILES: COC(=O)CCN(CCCNC(=O)CCN(CCCNCCCN(CCC(=O)NCCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C62H113N11O20/c1-86-55(78)19-43-70(44-20-56(79)87-2)35-11-29-64-51(74)15-39-68(40-16-52(75)65-30-12-36-71(45-21-57(80)88-3)46-22-58(81)89-4)33-9-27-63-28-10-34-69(41-17-53(76)66-31-13-37-72(47-23-59(82)90-5)48-24-60(83)91-6)42-18-54(77)67-32-14-38-73(49-25-61(84)92-7)50-26-62(85)93-8/h63H,9-50H2,1-8H3,(H,64,74)(H,65,75)(H,66,76)(H,67,77)
• InChIKey: OPGIVXXIHLIWGZ-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 358.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 60
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1332.64
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 11804507) is methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCCNC(=O)CCN(CCCNCCCN(CCC(=O)NCCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)OC.

What is the InChIKey of methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The InChIKey is OPGIVXXIHLIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H113N11O20/c1-86-55(78)19-43-70(44-20-56(79)87-2)35-11-29-64-51(74)15-39-68(40-16-52(75)65-30-12-36-71(45-21-57(80)88-3)46-22-58(81)89-4)33-9-27-63-28-10-34-69(41-17-53(76)66-31-13-37-72(47-23-59(82)90-5)48-24-60(83)91-6)42-18-54(77)67-32-14-38-73(49-25-61(84)92-7)50-26-62(85)93-8/h63H,9-50H2,1-8H3,(H,64,74)(H,65,75)(H,66,76)(H,67,77).

What are the key properties of methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?

methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1332.64 g/mol, XLogP of -0.74, 60 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 11804507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).