3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide

C70H142N8O4 — CID 168851386

IUPAC3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide
SMILESCCCCCCCCCCCNC(=O)CCN(CCCN(CCC)CCN(CCC)CCCN(CCC(=O)NCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCC
InChIInChI=1S/C70H142N8O4/c1-7-13-17-21-25-29-33-37-41-51-71-67(79)47-61-77(62-48-68(80)72-52-42-38-34-30-26-22-18-14-8-2)59-45-57-75(55-11-5)65-66-76(56-12-6)58-46-60-78(63-49-69(81)73-53-43-39-35-31-27-23-19-15-9-3)64-50-70(82)74-54-44-40-36-32-28-24-20-16-10-4/h7-66H2,1-6H3,(H,71,79)(H,72,80)(H,73,81)(H,74,82)
InChIKeyWQJQXRXQIVHNNF-UHFFFAOYSA-N
MW1159.96 g/mol
LogP15.94
Rot. Bonds67

About 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide

3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide (PubChem CID 168851386) has the molecular formula C70H142N8O4 and a molecular weight of 1159.96 g/mol. Its IUPAC name is 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide.

Molecular Properties

Compound Name3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide
PubChem CID168851386
Molecular FormulaC70H142N8O4
Molecular Weight1159.96 g/mol
Exact Mass1159.12
IUPAC Name3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide
SMILESCCCCCCCCCCCNC(=O)CCN(CCCN(CCC)CCN(CCC)CCCN(CCC(=O)NCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCC
InChIInChI=1S/C70H142N8O4/c1-7-13-17-21-25-29-33-37-41-51-71-67(79)47-61-77(62-48-68(80)72-52-42-38-34-30-26-22-18-14-8-2)59-45-57-75(55-11-5)65-66-76(56-12-6)58-46-60-78(63-49-69(81)73-53-43-39-35-31-27-23-19-15-9-3)64-50-70(82)74-54-44-40-36-32-28-24-20-16-10-4/h7-66H2,1-6H3,(H,71,79)(H,72,80)(H,73,81)(H,74,82)
InChIKeyWQJQXRXQIVHNNF-UHFFFAOYSA-N
XLogP15.94
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds67
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.96
LogP ≤ 515.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide with MolForge

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Related Compounds

3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
CID 158009319
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide
CID 58498189
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide?
The IUPAC name of 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide (CID 168851386) is 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide.
What is the SMILES notation for 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide?
The canonical SMILES for 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide is CCCCCCCCCCCNC(=O)CCN(CCCN(CCC)CCN(CCC)CCCN(CCC(=O)NCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCC.
What is the InChIKey of 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide?
The InChIKey is WQJQXRXQIVHNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H142N8O4/c1-7-13-17-21-25-29-33-37-41-51-71-67(79)47-61-77(62-48-68(80)72-52-42-38-34-30-26-22-18-14-8-2)59-45-57-75(55-11-5)65-66-76(56-12-6)58-46-60-78(63-49-69(81)73-53-43-39-35-31-27-23-19-15-9-3)64-50-70(82)74-54-44-40-36-32-28-24-20-16-10-4/h7-66H2,1-6H3,(H,71,79)(H,72,80)(H,73,81)(H,74,82).
What are the key properties of 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide?
3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide has a molecular weight of 1159.96 g/mol, XLogP of 15.94, 67 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide is sourced from PubChem (CID 168851386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).