1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C24H26N4O4 — CID 71450321

IUPAC1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](C)OC(=O)Nc1c(C)nnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C24H26N4O4/c1-4-15(2)32-23(31)25-21-16(3)26-27-28(21)20-11-7-18(8-12-20)17-5-9-19(10-6-17)24(13-14-24)22(29)30/h5-12,15H,4,13-14H2,1-3H3,(H,25,31)(H,29,30)/t15-/m1/s1
InChIKeyTZOHCHAUSXOVJF-OAHLLOKOSA-N
MW434.50 g/mol
LogP4.71
Rot. Bonds7

About 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71450321) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71450321
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](C)OC(=O)Nc1c(C)nnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C24H26N4O4/c1-4-15(2)32-23(31)25-21-16(3)26-27-28(21)20-11-7-18(8-12-20)17-5-9-19(10-6-17)24(13-14-24)22(29)30/h5-12,15H,4,13-14H2,1-3H3,(H,25,31)(H,29,30)/t15-/m1/s1
InChIKeyTZOHCHAUSXOVJF-OAHLLOKOSA-N
XLogP4.71
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71450321) is 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC[C@@H](C)OC(=O)Nc1c(C)nnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is TZOHCHAUSXOVJF-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-4-15(2)32-23(31)25-21-16(3)26-27-28(21)20-11-7-18(8-12-20)17-5-9-19(10-6-17)24(13-14-24)22(29)30/h5-12,15H,4,13-14H2,1-3H3,(H,25,31)(H,29,30)/t15-/m1/s1.
What are the key properties of 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71450321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).