2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid

C23H27N7O6 — CID 175539322

IUPAC2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
SMILESCCCN(NC(=O)OC(C)(C)C)C(=O)c1cn(-c2ccc3nccc(C(=O)NCC(=O)O)c3c2)nn1
InChIInChI=1S/C23H27N7O6/c1-5-10-29(27-22(35)36-23(2,3)4)21(34)18-13-30(28-26-18)14-6-7-17-16(11-14)15(8-9-24-17)20(33)25-12-19(31)32/h6-9,11,13H,5,10,12H2,1-4H3,(H,25,33)(H,27,35)(H,31,32)
InChIKeyXZLAQXLJMNBCTM-UHFFFAOYSA-N
MW497.51 g/mol
LogP1.92
Rot. Bonds7

About 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid

2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid (PubChem CID 175539322) has the molecular formula C23H27N7O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
PubChem CID175539322
Molecular FormulaC23H27N7O6
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
SMILESCCCN(NC(=O)OC(C)(C)C)C(=O)c1cn(-c2ccc3nccc(C(=O)NCC(=O)O)c3c2)nn1
InChIInChI=1S/C23H27N7O6/c1-5-10-29(27-22(35)36-23(2,3)4)21(34)18-13-30(28-26-18)14-6-7-17-16(11-14)15(8-9-24-17)20(33)25-12-19(31)32/h6-9,11,13H,5,10,12H2,1-4H3,(H,25,33)(H,27,35)(H,31,32)
InChIKeyXZLAQXLJMNBCTM-UHFFFAOYSA-N
XLogP1.92
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid (CID 175539322) is 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid is CCCN(NC(=O)OC(C)(C)C)C(=O)c1cn(-c2ccc3nccc(C(=O)NCC(=O)O)c3c2)nn1.
What is the InChIKey of 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
The InChIKey is XZLAQXLJMNBCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O6/c1-5-10-29(27-22(35)36-23(2,3)4)21(34)18-13-30(28-26-18)14-6-7-17-16(11-14)15(8-9-24-17)20(33)25-12-19(31)32/h6-9,11,13H,5,10,12H2,1-4H3,(H,25,33)(H,27,35)(H,31,32).
What are the key properties of 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid has a molecular weight of 497.51 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 175539322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).