5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate

C24H42N10O6 — CID 132604980

IUPAC5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate
SMILES[N-]=[N+]=NCCCCCOC(=O)CCN(CCC(=O)OCCCCCN=[N+]=[N-])CCC(=O)OCCCCCN=[N+]=[N-]
InChIInChI=1S/C24H42N10O6/c25-31-28-13-4-1-7-19-38-22(35)10-16-34(17-11-23(36)39-20-8-2-5-14-29-32-26)18-12-24(37)40-21-9-3-6-15-30-33-27/h1-21H2
InChIKeyKIJIDKFTIIFMMP-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.53
Rot. Bonds27

About 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate

5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate (PubChem CID 132604980) has the molecular formula C24H42N10O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate
PubChem CID132604980
Molecular FormulaC24H42N10O6
Molecular Weight566.66 g/mol
Exact Mass566.33
IUPAC Name5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate
SMILES[N-]=[N+]=NCCCCCOC(=O)CCN(CCC(=O)OCCCCCN=[N+]=[N-])CCC(=O)OCCCCCN=[N+]=[N-]
InChIInChI=1S/C24H42N10O6/c25-31-28-13-4-1-7-19-38-22(35)10-16-34(17-11-23(36)39-20-8-2-5-14-29-32-26)18-12-24(37)40-21-9-3-6-15-30-33-27/h1-21H2
InChIKeyKIJIDKFTIIFMMP-UHFFFAOYSA-N
XLogP5.53
TPSA228.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151467354
5-azidopentyl acetate
CID 11159583
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-azidoethyl octadecanoate
CID 141274315
6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate
CID 18715962
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
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
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 13007527

Frequently Asked Questions

What is the IUPAC name of 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate?
The IUPAC name of 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate (CID 132604980) is 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate?
The canonical SMILES for 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate is [N-]=[N+]=NCCCCCOC(=O)CCN(CCC(=O)OCCCCCN=[N+]=[N-])CCC(=O)OCCCCCN=[N+]=[N-].
What is the InChIKey of 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate?
The InChIKey is KIJIDKFTIIFMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N10O6/c25-31-28-13-4-1-7-19-38-22(35)10-16-34(17-11-23(36)39-20-8-2-5-14-29-32-26)18-12-24(37)40-21-9-3-6-15-30-33-27/h1-21H2.
What are the key properties of 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate?
5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate has a molecular weight of 566.66 g/mol, XLogP of 5.53, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 132604980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).