4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C25H21ClN6O4 — CID 118548576

IUPAC4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1
InChIKeyLTGICARJTJRTII-OAQYLSRUSA-N
MW504.93 g/mol
LogP3.84
Rot. Bonds8

About 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 118548576) has the molecular formula C25H21ClN6O4 and a molecular weight of 504.93 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID118548576
Molecular FormulaC25H21ClN6O4
Molecular Weight504.93 g/mol
Exact Mass504.13
IUPAC Name4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1
InChIKeyLTGICARJTJRTII-OAQYLSRUSA-N
XLogP3.84
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 118548576) is 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is LTGICARJTJRTII-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 504.93 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118548576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).