N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide

C21H23N3O5 — CID 163380303

About N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380303) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide
• PubChem CID: 163380303
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide
• SMILES: Cc1ccc(COc2ccc3oc(C)c(C(=O)N[C@H](C(N)=O)[C@@H](C)O)c3c2)cn1
• InChI: InChI=1S/C21H23N3O5/c1-11-4-5-14(9-23-11)10-28-15-6-7-17-16(8-15)18(13(3)29-17)21(27)24-19(12(2)25)20(22)26/h4-9,12,19,25H,10H2,1-3H3,(H2,22,26)(H,24,27)/t12-,19+/m1/s1
• InChIKey: ZMLQUPOJGOOENI-BLVKFPJESA-N
• XLogP: 1.99
• TPSA: 127.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide?

The IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide (CID 163380303) is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide is Cc1ccc(COc2ccc3oc(C)c(C(=O)N[C@H](C(N)=O)[C@@H](C)O)c3c2)cn1.

What is the InChIKey of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide?

The InChIKey is ZMLQUPOJGOOENI-BLVKFPJESA-N. The full InChI is InChI=1S/C21H23N3O5/c1-11-4-5-14(9-23-11)10-28-15-6-7-17-16(8-15)18(13(3)29-17)21(27)24-19(12(2)25)20(22)26/h4-9,12,19,25H,10H2,1-3H3,(H2,22,26)(H,24,27)/t12-,19+/m1/s1.

What are the key properties of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide?

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).