2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid

C23H27N7O6 — CID 166485840

IUPAC2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cn(-c2ccc3nccc(C(=O)NCC(=O)O)c3c2)nn1
InChIInChI=1S/C23H27N7O6/c1-23(2,3)36-22(35)26-9-4-8-25-21(34)18-13-30(29-28-18)14-5-6-17-16(11-14)15(7-10-24-17)20(33)27-12-19(31)32/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,25,34)(H,26,35)(H,27,33)(H,31,32)
InChIKeyNQPHXXMCXBXHNZ-UHFFFAOYSA-N
MW497.51 g/mol
LogP1.27
Rot. Bonds9

About 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid

2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid (PubChem CID 166485840) has the molecular formula C23H27N7O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
PubChem CID166485840
Molecular FormulaC23H27N7O6
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cn(-c2ccc3nccc(C(=O)NCC(=O)O)c3c2)nn1
InChIInChI=1S/C23H27N7O6/c1-23(2,3)36-22(35)26-9-4-8-25-21(34)18-13-30(29-28-18)14-5-6-17-16(11-14)15(7-10-24-17)20(33)27-12-19(31)32/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,25,34)(H,26,35)(H,27,33)(H,31,32)
InChIKeyNQPHXXMCXBXHNZ-UHFFFAOYSA-N
XLogP1.27
TPSA177.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid (CID 166485840) is 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCNC(=O)c1cn(-c2ccc3nccc(C(=O)NCC(=O)O)c3c2)nn1.
What is the InChIKey of 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
The InChIKey is NQPHXXMCXBXHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O6/c1-23(2,3)36-22(35)26-9-4-8-25-21(34)18-13-30(29-28-18)14-5-6-17-16(11-14)15(7-10-24-17)20(33)27-12-19(31)32/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,25,34)(H,26,35)(H,27,33)(H,31,32).
What are the key properties of 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid?
2-[[6-[4-[3-[(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 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 166485840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).