trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid

C28H30N6O4 — CID 146451750

IUPACtrans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1cccc(COc2cnc([C@H]3C[C@@H]3C(=O)O)cn2)c1
InChIInChI=1S/C28H30N6O4/c1-16-8-20(26-31-33-34(32-26)15-28(3,4)37)9-17(2)25(16)19-7-5-6-18(10-19)14-38-24-13-29-23(12-30-24)21-11-22(21)27(35)36/h5-10,12-13,21-22,37H,11,14-15H2,1-4H3,(H,35,36)/t21-,22-/m0/s1
InChIKeyJLQAYLLOGZVDCO-VXKWHMMOSA-N
MW514.59 g/mol
LogP3.95
Rot. Bonds9

About trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 146451750) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID146451750
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Nametrans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1cccc(COc2cnc([C@H]3C[C@@H]3C(=O)O)cn2)c1
InChIInChI=1S/C28H30N6O4/c1-16-8-20(26-31-33-34(32-26)15-28(3,4)37)9-17(2)25(16)19-7-5-6-18(10-19)14-38-24-13-29-23(12-30-24)21-11-22(21)27(35)36/h5-10,12-13,21-22,37H,11,14-15H2,1-4H3,(H,35,36)/t21-,22-/m0/s1
InChIKeyJLQAYLLOGZVDCO-VXKWHMMOSA-N
XLogP3.95
TPSA136.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid (CID 146451750) is trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid is Cc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1cccc(COc2cnc([C@H]3C[C@@H]3C(=O)O)cn2)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is JLQAYLLOGZVDCO-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-16-8-20(26-31-33-34(32-26)15-28(3,4)37)9-17(2)25(16)19-7-5-6-18(10-19)14-38-24-13-29-23(12-30-24)21-11-22(21)27(35)36/h5-10,12-13,21-22,37H,11,14-15H2,1-4H3,(H,35,36)/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 514.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[3-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146451750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).