4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid

C26H32N4O5 — CID 19965273

IUPAC4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccn2cc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C26H32N4O5/c1-26(2,3)35-25(34)27-14-6-4-5-9-22(31)28-16-20-8-7-15-30-17-21(29-23(20)30)18-10-12-19(13-11-18)24(32)33/h7-8,10-13,15,17H,4-6,9,14,16H2,1-3H3,(H,27,34)(H,28,31)(H,32,33)
InChIKeyXAEQDLVTMGRACK-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.40
Rot. Bonds10

About 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid

4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid (PubChem CID 19965273) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
PubChem CID19965273
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccn2cc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C26H32N4O5/c1-26(2,3)35-25(34)27-14-6-4-5-9-22(31)28-16-20-8-7-15-30-17-21(29-23(20)30)18-10-12-19(13-11-18)24(32)33/h7-8,10-13,15,17H,4-6,9,14,16H2,1-3H3,(H,27,34)(H,28,31)(H,32,33)
InChIKeyXAEQDLVTMGRACK-UHFFFAOYSA-N
XLogP4.40
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid (CID 19965273) is 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid is CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccn2cc(-c3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid?
The InChIKey is XAEQDLVTMGRACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-26(2,3)35-25(34)27-14-6-4-5-9-22(31)28-16-20-8-7-15-30-17-21(29-23(20)30)18-10-12-19(13-11-18)24(32)33/h7-8,10-13,15,17H,4-6,9,14,16H2,1-3H3,(H,27,34)(H,28,31)(H,32,33).
What are the key properties of 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid?
4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid has a molecular weight of 480.57 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 19965273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).