methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

C66H131N5O8 — CID 90207758

IUPACmethyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(CC)CCN(CC)CCN(CC)CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C66H131N5O8/c1-8-14-17-20-23-26-29-32-35-38-41-60-77-64(73)45-49-70(48-44-63(72)76-7)58-56-68(12-5)54-52-67(11-4)53-55-69(13-6)57-59-71(50-46-65(74)78-61-42-39-36-33-30-27-24-21-18-15-9-2)51-47-66(75)79-62-43-40-37-34-31-28-25-22-19-16-10-3/h8-62H2,1-7H3
InChIKeyAXQFNAXNMCQORM-UHFFFAOYSA-N
MW1122.80 g/mol
LogP14.85
Rot. Bonds63

About methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 90207758) has the molecular formula C66H131N5O8 and a molecular weight of 1122.80 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
PubChem CID90207758
Molecular FormulaC66H131N5O8
Molecular Weight1122.80 g/mol
Exact Mass1122.00
IUPAC Namemethyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(CC)CCN(CC)CCN(CC)CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C66H131N5O8/c1-8-14-17-20-23-26-29-32-35-38-41-60-77-64(73)45-49-70(48-44-63(72)76-7)58-56-68(12-5)54-52-67(11-4)53-55-69(13-6)57-59-71(50-46-65(74)78-61-42-39-36-33-30-27-24-21-18-15-9-2)51-47-66(75)79-62-43-40-37-34-31-28-25-22-19-16-10-3/h8-62H2,1-7H3
InChIKeyAXQFNAXNMCQORM-UHFFFAOYSA-N
XLogP14.85
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds63
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.80
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 158039985
methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate
CID 90207739
methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 159593624
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
methyl 3-(dihexylamino)propanoate
CID 11032971
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate
CID 90207635
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
The IUPAC name of methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 90207758) is methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(CC)CCN(CC)CCN(CC)CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
The InChIKey is AXQFNAXNMCQORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H131N5O8/c1-8-14-17-20-23-26-29-32-35-38-41-60-77-64(73)45-49-70(48-44-63(72)76-7)58-56-68(12-5)54-52-67(11-4)53-55-69(13-6)57-59-71(50-46-65(74)78-61-42-39-36-33-30-27-24-21-18-15-9-2)51-47-66(75)79-62-43-40-37-34-31-28-25-22-19-16-10-3/h8-62H2,1-7H3.
What are the key properties of methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 1122.80 g/mol, XLogP of 14.85, 63 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 90207758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).