2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid

C19H32N6O6 — CID 155069945

IUPAC2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)OCC1CN(C(=O)CCNC(=O)CCCCN=[N+]=[N-])CCN1CC(=O)O
InChIInChI=1S/C19H32N6O6/c1-14(2)19(30)31-13-15-11-25(10-9-24(15)12-18(28)29)17(27)6-8-21-16(26)5-3-4-7-22-23-20/h14-15H,3-13H2,1-2H3,(H,21,26)(H,28,29)
InChIKeyKUJGAFZRCNRBCG-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.77
Rot. Bonds13

About 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid

2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid (PubChem CID 155069945) has the molecular formula C19H32N6O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid
PubChem CID155069945
Molecular FormulaC19H32N6O6
Molecular Weight440.50 g/mol
Exact Mass440.24
IUPAC Name2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)OCC1CN(C(=O)CCNC(=O)CCCCN=[N+]=[N-])CCN1CC(=O)O
InChIInChI=1S/C19H32N6O6/c1-14(2)19(30)31-13-15-11-25(10-9-24(15)12-18(28)29)17(27)6-8-21-16(26)5-3-4-7-22-23-20/h14-15H,3-13H2,1-2H3,(H,21,26)(H,28,29)
InChIKeyKUJGAFZRCNRBCG-UHFFFAOYSA-N
XLogP0.77
TPSA165.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(1-hydroxy-3-methyl-2-oxobutyl)piperazin-1-yl]acetic acid
CID 146467019
[4-[3-(5-azidopentanoylamino)propanoyl]-1-(3,3-dimethyl-2-oxopentyl)piperazin-2-yl]methyl 1-methylcyclopropane-1-carboxylate
CID 155350872
2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146174292
2-[2-(acetyloxymethyl)-4-[3-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetate
CID 162210327
N-(4-azidobutyl)hexanamide
CID 106386708
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
N-(4-azidobutyl)heptanamide
CID 106386394
2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
CID 171364490
[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 90010411
[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate
CID 155069983
7-oxo-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]heptanoic acid
CID 166263523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid (CID 155069945) is 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid is CC(C)C(=O)OCC1CN(C(=O)CCNC(=O)CCCCN=[N+]=[N-])CCN1CC(=O)O.
What is the InChIKey of 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid?
The InChIKey is KUJGAFZRCNRBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O6/c1-14(2)19(30)31-13-15-11-25(10-9-24(15)12-18(28)29)17(27)6-8-21-16(26)5-3-4-7-22-23-20/h14-15H,3-13H2,1-2H3,(H,21,26)(H,28,29).
What are the key properties of 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid?
2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid has a molecular weight of 440.50 g/mol, XLogP of 0.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-azidopentanoylamino)propanoyl]-2-(2-methylpropanoyloxymethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 155069945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).