methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate

C54H102N4O6 — CID 15664430

IUPACmethyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate
SMILESCOC(=O)CCN(CCN(CCN(CCC(=O)OC)C1CCCCCCCCCCC1)CCN(CCC(=O)OC)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C54H102N4O6/c1-62-52(59)37-40-56(49-31-25-19-13-7-4-8-14-20-26-32-49)46-43-55(44-47-57(41-38-53(60)63-2)50-33-27-21-15-9-5-10-16-22-28-34-50)45-48-58(42-39-54(61)64-3)51-35-29-23-17-11-6-12-18-24-30-36-51/h49-51H,4-48H2,1-3H3
InChIKeyRBKZOGXQTFVYCD-UHFFFAOYSA-N
MW903.43 g/mol
LogP11.90
Rot. Bonds21

About methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate

methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate (PubChem CID 15664430) has the molecular formula C54H102N4O6 and a molecular weight of 903.43 g/mol. Its IUPAC name is methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate
PubChem CID15664430
Molecular FormulaC54H102N4O6
Molecular Weight903.43 g/mol
Exact Mass902.78
IUPAC Namemethyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate
SMILESCOC(=O)CCN(CCN(CCN(CCC(=O)OC)C1CCCCCCCCCCC1)CCN(CCC(=O)OC)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C54H102N4O6/c1-62-52(59)37-40-56(49-31-25-19-13-7-4-8-14-20-26-32-49)46-43-55(44-47-57(41-38-53(60)63-2)50-33-27-21-15-9-5-10-16-22-28-34-50)45-48-58(42-39-54(61)64-3)51-35-29-23-17-11-6-12-18-24-30-36-51/h49-51H,4-48H2,1-3H3
InChIKeyRBKZOGXQTFVYCD-UHFFFAOYSA-N
XLogP11.90
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.43
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate with MolForge

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Related Compounds

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
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[cyclopentyl(propanoyl)amino]propanoate
CID 48865277
methyl 3-[cyclopentyl(cyclopropanecarbonyl)amino]propanoate
CID 48865248
methyl 3-[piperidin-4-yl(propyl)amino]propanoate
CID 60806658
methyl 3-[[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoate
CID 62026607
hydrazinyl 3-[cyclohexyl(2-hydroxyethyl)amino]propanoate
CID 66337127
methyl 4-[cyclohexyl(methyl)amino]-4-oxobutanoate
CID 115174643
methyl 3-[ethyl(oxan-4-yl)amino]propanoate
CID 63937112
methyl 2-[cyclobutyl(2-hydroxyethyl)amino]acetate
CID 102677162
4-[2-carboxyethyl(cyclohexyl)amino]butanoic acid
CID 82330575
methyl 3-[(2-hydroxycycloheptyl)-(2-methoxyethyl)amino]propanoate
CID 113330775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate?
The IUPAC name of methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate (CID 15664430) is methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate?
The canonical SMILES for methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate is COC(=O)CCN(CCN(CCN(CCC(=O)OC)C1CCCCCCCCCCC1)CCN(CCC(=O)OC)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1.
What is the InChIKey of methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate?
The InChIKey is RBKZOGXQTFVYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102N4O6/c1-62-52(59)37-40-56(49-31-25-19-13-7-4-8-14-20-26-32-49)46-43-55(44-47-57(41-38-53(60)63-2)50-33-27-21-15-9-5-10-16-22-28-34-50)45-48-58(42-39-54(61)64-3)51-35-29-23-17-11-6-12-18-24-30-36-51/h49-51H,4-48H2,1-3H3.
What are the key properties of methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate?
methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate has a molecular weight of 903.43 g/mol, XLogP of 11.90, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[bis[2-[cyclododecyl-(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-cyclododecylamino]propanoate is sourced from PubChem (CID 15664430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).