tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

C75H146N4O8 — CID 73388577

IUPACtridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCOC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)[C@H](C)C1)CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C75H146N4O8/c1-6-10-14-18-22-26-30-34-38-42-46-66-84-72(80)52-60-76(61-53-73(81)85-67-47-43-39-35-31-27-23-19-15-11-7-2)56-50-58-78-64-65-79(71(5)70-78)59-51-57-77(62-54-74(82)86-68-48-44-40-36-32-28-24-20-16-12-8-3)63-55-75(83)87-69-49-45-41-37-33-29-25-21-17-13-9-4/h71H,6-70H2,1-5H3/t71-/m1/s1
InChIKeyXXLSKZOROLGWNI-CCFIYAIGSA-N
MW1232.01 g/mol
LogP19.35
Rot. Bonds68

About tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 73388577) has the molecular formula C75H146N4O8 and a molecular weight of 1232.01 g/mol. Its IUPAC name is tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

Compound Nametridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
PubChem CID73388577
Molecular FormulaC75H146N4O8
Molecular Weight1232.01 g/mol
Exact Mass1231.11
IUPAC Nametridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCOC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)[C@H](C)C1)CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C75H146N4O8/c1-6-10-14-18-22-26-30-34-38-42-46-66-84-72(80)52-60-76(61-53-73(81)85-67-47-43-39-35-31-27-23-19-15-11-7-2)56-50-58-78-64-65-79(71(5)70-78)59-51-57-77(62-54-74(82)86-68-48-44-40-36-32-28-24-20-16-12-8-3)63-55-75(83)87-69-49-45-41-37-33-29-25-21-17-13-9-4/h71H,6-70H2,1-5H3/t71-/m1/s1
InChIKeyXXLSKZOROLGWNI-CCFIYAIGSA-N
XLogP19.35
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds68
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.01
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate
CID 167002377
methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207822
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate
CID 164814196
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine
CID 166922625
[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
CID 174306068

Frequently Asked Questions

What is the IUPAC name of tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
The IUPAC name of tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 73388577) is tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.
What is the SMILES notation for tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
The canonical SMILES for tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is CCCCCCCCCCCCCOC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)[C@H](C)C1)CCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
The InChIKey is XXLSKZOROLGWNI-CCFIYAIGSA-N. The full InChI is InChI=1S/C75H146N4O8/c1-6-10-14-18-22-26-30-34-38-42-46-66-84-72(80)52-60-76(61-53-73(81)85-67-47-43-39-35-31-27-23-19-15-11-7-2)56-50-58-78-64-65-79(71(5)70-78)59-51-57-77(62-54-74(82)86-68-48-44-40-36-32-28-24-20-16-12-8-3)63-55-75(83)87-69-49-45-41-37-33-29-25-21-17-13-9-4/h71H,6-70H2,1-5H3/t71-/m1/s1.
What are the key properties of tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?
tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 1232.01 g/mol, XLogP of 19.35, 68 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 73388577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).