propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate

C21H42N4O4 — CID 58040582

IUPACpropyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate
SMILESCCCNC(=O)CCN(CCCNCCC(=O)OCCC)CCC(=O)NCCC
InChIInChI=1S/C21H42N4O4/c1-4-11-23-19(26)9-16-25(17-10-20(27)24-12-5-2)15-7-13-22-14-8-21(28)29-18-6-3/h22H,4-18H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyQWTKYZRYAIBBOI-UHFFFAOYSA-N
MW414.59 g/mol
LogP1.44
Rot. Bonds19

About propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate

propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate (PubChem CID 58040582) has the molecular formula C21H42N4O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate.

Molecular Properties

Compound Namepropyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate
PubChem CID58040582
Molecular FormulaC21H42N4O4
Molecular Weight414.59 g/mol
Exact Mass414.32
IUPAC Namepropyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate
SMILESCCCNC(=O)CCN(CCCNCCC(=O)OCCC)CCC(=O)NCCC
InChIInChI=1S/C21H42N4O4/c1-4-11-23-19(26)9-16-25(17-10-20(27)24-12-5-2)15-7-13-22-14-8-21(28)29-18-6-3/h22H,4-18H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyQWTKYZRYAIBBOI-UHFFFAOYSA-N
XLogP1.44
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570
methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 11804507
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide
CID 10579255
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propylamino]butyl]amino]-N-dodecylpropanamide;3-[3-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]-N-dodecylpropanamide
CID 160695132
N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[3-[[3-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propylamino]-3-oxopropyl]-[3-[3-[bis[3-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propylamino]-3-oxopropyl]amino]propylamino]propyl]amino]propanoylamino]propyl]amino]propanamide
CID 10796636
N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane
CID 159916447
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
methyl 3-(3-aminopropylamino)propanoate;pentadecyl 3-[3-aminopropyl-(3-oxo-3-pentadecoxypropyl)amino]propanoate;pentadecyl 3-[3-[bis(3-oxo-3-pentadecoxypropyl)amino]propylamino]propanoate;pentadecyl 3-[3-[bis(3-oxo-3-pentadecoxypropyl)amino]propyl-(3-oxo-3-pentadecoxypropyl)amino]propanoate;pentadecyl 3-[3-[(3-oxo-3-pentadecoxypropyl)amino]propylamino]propanoate
CID 123508002
3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
CID 58040536

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate?
The IUPAC name of propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate (CID 58040582) is propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate.
What is the SMILES notation for propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate?
The canonical SMILES for propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate is CCCNC(=O)CCN(CCCNCCC(=O)OCCC)CCC(=O)NCCC.
What is the InChIKey of propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate?
The InChIKey is QWTKYZRYAIBBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O4/c1-4-11-23-19(26)9-16-25(17-10-20(27)24-12-5-2)15-7-13-22-14-8-21(28)29-18-6-3/h22H,4-18H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate?
propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate has a molecular weight of 414.59 g/mol, XLogP of 1.44, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-[bis[3-oxo-3-(propylamino)propyl]amino]propylamino]propanoate is sourced from PubChem (CID 58040582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).