1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C25H28N4O4 — CID 71462861

IUPAC1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)C(C)C
InChIInChI=1S/C25H28N4O4/c1-15(2)17(4)33-24(32)26-22-16(3)27-28-29(22)21-11-7-19(8-12-21)18-5-9-20(10-6-18)25(13-14-25)23(30)31/h5-12,15,17H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t17-/m1/s1
InChIKeyKXBWERIALIAZGM-QGZVFWFLSA-N
MW448.52 g/mol
LogP4.95
Rot. Bonds7

About 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71462861) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71462861
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)C(C)C
InChIInChI=1S/C25H28N4O4/c1-15(2)17(4)33-24(32)26-22-16(3)27-28-29(22)21-11-7-19(8-12-21)18-5-9-20(10-6-18)25(13-14-25)23(30)31/h5-12,15,17H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t17-/m1/s1
InChIKeyKXBWERIALIAZGM-QGZVFWFLSA-N
XLogP4.95
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71462861) is 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)C(C)C.
What is the InChIKey of 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KXBWERIALIAZGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15(2)17(4)33-24(32)26-22-16(3)27-28-29(22)21-11-7-19(8-12-21)18-5-9-20(10-6-18)25(13-14-25)23(30)31/h5-12,15,17H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t17-/m1/s1.
What are the key properties of 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71462861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).