3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide

C55H111N9O5 — CID 165064161

IUPAC3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCCC(=O)CCN(CCCN(CCCN(CCC(=O)CCCN(CC)CC)CCC(=O)CCCN(CC)CC)CCC(=O)NCCN(CC)CC)CCC(=O)CCCN(CC)CC
InChIInChI=1S/C55H111N9O5/c1-11-57(12-2)37-21-27-51(65)31-45-63(46-32-52(66)28-22-38-58(13-3)14-4)43-25-41-62(49-35-55(69)56-36-50-61(19-9)20-10)42-26-44-64(47-33-53(67)29-23-39-59(15-5)16-6)48-34-54(68)30-24-40-60(17-7)18-8/h11-50H2,1-10H3,(H,56,69)
InChIKeyHBGABXFBRZNUPD-UHFFFAOYSA-N
MW978.55 g/mol
LogP6.85
Rot. Bonds52

About 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide

3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 165064161) has the molecular formula C55H111N9O5 and a molecular weight of 978.55 g/mol. Its IUPAC name is 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide
PubChem CID165064161
Molecular FormulaC55H111N9O5
Molecular Weight978.55 g/mol
Exact Mass977.87
IUPAC Name3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCCC(=O)CCN(CCCN(CCCN(CCC(=O)CCCN(CC)CC)CCC(=O)CCCN(CC)CC)CCC(=O)NCCN(CC)CC)CCC(=O)CCCN(CC)CC
InChIInChI=1S/C55H111N9O5/c1-11-57(12-2)37-21-27-51(65)31-45-63(46-32-52(66)28-22-38-58(13-3)14-4)43-25-41-62(49-35-55(69)56-36-50-61(19-9)20-10)42-26-44-64(47-33-53(67)29-23-39-59(15-5)16-6)48-34-54(68)30-24-40-60(17-7)18-8/h11-50H2,1-10H3,(H,56,69)
InChIKeyHBGABXFBRZNUPD-UHFFFAOYSA-N
XLogP6.85
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.55
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

N-[2-[[3-[2-[[3-[2-[[3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-(6-amino-3-oxohexyl)amino]ethylamino]-3-oxopropyl]-[6-[[3-(2-aminoethylamino)-3-oxopropyl]-(6-amino-3-oxohexyl)amino]-3-oxohexyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]butanamide
CID 58409277
3-[[6-[2-[[3-[2-[bis[3-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[bis[6-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-3-oxohexyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[[3-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[[3-(2-hydroxyethylamino)-3-oxopropyl]-(6-hydroxy-3-oxohexyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]-4-oxohexyl]-[3-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]-N-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethyl]propanamide
CID 162029133
N-[2-[[3-[2-[[3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-(6-amino-3-oxohexyl)amino]ethylamino]-3-oxopropyl]-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]butanamide
CID 58409285
N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide
CID 58383076
3-[3-[bis[3-[bis[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 167166577
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide
CID 58498189
3-[2-[2-[2-[bis(3-oxohexadecyl)amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 159136104
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide
CID 158384217
4-chloro-N-[2-(diethylamino)ethyl]butanamide
CID 16784552
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
CID 158009319
1-(diethylamino)heptan-3-one
CID 21485652
N-dodecyl-3-[3-methoxypropyl(3-oxohexadecyl)amino]propanamide
CID 58566886

Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide?
The IUPAC name of 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide (CID 165064161) is 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide?
The canonical SMILES for 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCCC(=O)CCN(CCCN(CCCN(CCC(=O)CCCN(CC)CC)CCC(=O)CCCN(CC)CC)CCC(=O)NCCN(CC)CC)CCC(=O)CCCN(CC)CC.
What is the InChIKey of 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide?
The InChIKey is HBGABXFBRZNUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111N9O5/c1-11-57(12-2)37-21-27-51(65)31-45-63(46-32-52(66)28-22-38-58(13-3)14-4)43-25-41-62(49-35-55(69)56-36-50-61(19-9)20-10)42-26-44-64(47-33-53(67)29-23-39-59(15-5)16-6)48-34-54(68)30-24-40-60(17-7)18-8/h11-50H2,1-10H3,(H,56,69).
What are the key properties of 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide?
3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 978.55 g/mol, XLogP of 6.85, 52 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 165064161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).