3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid

C29H24FN5O4 — CID 67363599

IUPAC3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(-c2ccoc2C(=O)NC(Cc2ccc(-c3nnn(Cc4ccccc4)n3)c(F)c2)C(=O)O)c1
InChIInChI=1S/C29H24FN5O4/c1-18-6-5-9-21(14-18)22-12-13-39-26(22)28(36)31-25(29(37)38)16-20-10-11-23(24(30)15-20)27-32-34-35(33-27)17-19-7-3-2-4-8-19/h2-15,25H,16-17H2,1H3,(H,31,36)(H,37,38)
InChIKeyQOYJZPJBGLJUIW-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.52
Rot. Bonds9

About 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid

3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 67363599) has the molecular formula C29H24FN5O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid
PubChem CID67363599
Molecular FormulaC29H24FN5O4
Molecular Weight525.54 g/mol
Exact Mass525.18
IUPAC Name3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(-c2ccoc2C(=O)NC(Cc2ccc(-c3nnn(Cc4ccccc4)n3)c(F)c2)C(=O)O)c1
InChIInChI=1S/C29H24FN5O4/c1-18-6-5-9-21(14-18)22-12-13-39-26(22)28(36)31-25(29(37)38)16-20-10-11-23(24(30)15-20)27-32-34-35(33-27)17-19-7-3-2-4-8-19/h2-15,25H,16-17H2,1H3,(H,31,36)(H,37,38)
InChIKeyQOYJZPJBGLJUIW-UHFFFAOYSA-N
XLogP4.52
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 67363599) is 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1cccc(-c2ccoc2C(=O)NC(Cc2ccc(-c3nnn(Cc4ccccc4)n3)c(F)c2)C(=O)O)c1.
What is the InChIKey of 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The InChIKey is QOYJZPJBGLJUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4/c1-18-6-5-9-21(14-18)22-12-13-39-26(22)28(36)31-25(29(37)38)16-20-10-11-23(24(30)15-20)27-32-34-35(33-27)17-19-7-3-2-4-8-19/h2-15,25H,16-17H2,1H3,(H,31,36)(H,37,38).
What are the key properties of 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 525.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-benzyltetrazol-5-yl)-3-fluorophenyl]-2-[[3-(3-methylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67363599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).