3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid

C21H36N12O3 — CID 129275179

IUPAC3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid
SMILESCC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCC(=O)NCCCNC(=O)O)nn2)nn1
InChIInChI=1S/C21H36N12O3/c1-21(2,3)33-16-18(27-30-33)14-31(11-6-10-25-28-22)13-17-15-32(29-26-17)12-4-7-19(34)23-8-5-9-24-20(35)36/h15-16,24H,4-14H2,1-3H3,(H,23,34)(H,35,36)
InChIKeyIIFAERUEYSOWQO-UHFFFAOYSA-N
MW504.60 g/mol
LogP1.88
Rot. Bonds16

About 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid

3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid (PubChem CID 129275179) has the molecular formula C21H36N12O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid.

Molecular Properties

Compound Name3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid
PubChem CID129275179
Molecular FormulaC21H36N12O3
Molecular Weight504.60 g/mol
Exact Mass504.30
IUPAC Name3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid
SMILESCC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCC(=O)NCCCNC(=O)O)nn2)nn1
InChIInChI=1S/C21H36N12O3/c1-21(2,3)33-16-18(27-30-33)14-31(11-6-10-25-28-22)13-17-15-32(29-26-17)12-4-7-19(34)23-8-5-9-24-20(35)36/h15-16,24H,4-14H2,1-3H3,(H,23,34)(H,35,36)
InChIKeyIIFAERUEYSOWQO-UHFFFAOYSA-N
XLogP1.88
TPSA191.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid?
The IUPAC name of 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid (CID 129275179) is 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid.
What is the SMILES notation for 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid?
The canonical SMILES for 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid is CC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCC(=O)NCCCNC(=O)O)nn2)nn1.
What is the InChIKey of 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid?
The InChIKey is IIFAERUEYSOWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N12O3/c1-21(2,3)33-16-18(27-30-33)14-31(11-6-10-25-28-22)13-17-15-32(29-26-17)12-4-7-19(34)23-8-5-9-24-20(35)36/h15-16,24H,4-14H2,1-3H3,(H,23,34)(H,35,36).
What are the key properties of 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid?
3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid has a molecular weight of 504.60 g/mol, XLogP of 1.88, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]butanoylamino]propylcarbamic acid is sourced from PubChem (CID 129275179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).