benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate

C28H24ClN3O5 — CID 139506960

About benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate

benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate (PubChem CID 139506960) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate
• PubChem CID: 139506960
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate
• SMILES: COc1cccc(NC(=O)c2cccc([C@@H](Oc3cc(Cl)cnc3N)C(=O)OCc3ccccc3)c2)c1
• InChI: InChI=1S/C28H24ClN3O5/c1-35-23-12-6-11-22(15-23)32-27(33)20-10-5-9-19(13-20)25(37-24-14-21(29)16-31-26(24)30)28(34)36-17-18-7-3-2-4-8-18/h2-16,25H,17H2,1H3,(H2,30,31)(H,32,33)/t25-/m1/s1
• InChIKey: BJXJUYXKMNUGSK-RUZDIDTESA-N
• XLogP: 5.44
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate?

The IUPAC name of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate (CID 139506960) is benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate.

What is the SMILES notation for benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate?

The canonical SMILES for benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate is COc1cccc(NC(=O)c2cccc([C@@H](Oc3cc(Cl)cnc3N)C(=O)OCc3ccccc3)c2)c1.

What is the InChIKey of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate?

The InChIKey is BJXJUYXKMNUGSK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-35-23-12-6-11-22(15-23)32-27(33)20-10-5-9-19(13-20)25(37-24-14-21(29)16-31-26(24)30)28(34)36-17-18-7-3-2-4-8-18/h2-16,25H,17H2,1H3,(H2,30,31)(H,32,33)/t25-/m1/s1.

What are the key properties of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate?

benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate has a molecular weight of 517.97 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methoxyphenyl)carbamoyl]phenyl]acetate is sourced from PubChem (CID 139506960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).