(3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H25N5O8 — CID 164731462

About (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 164731462) has the molecular formula C21H25N5O8 and a molecular weight of 475.46 g/mol. Its IUPAC name is (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 164731462
• Molecular Formula: C21H25N5O8
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.17
• IUPAC Name: (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1C(C(O)C(O)Cn2cc(CNC(=O)c3ccccc3)nn2)OC(C(=O)O)=C[C@H]1O
• InChI: InChI=1S/C21H25N5O8/c1-11(27)23-17-14(28)7-16(21(32)33)34-19(17)18(30)15(29)10-26-9-13(24-25-26)8-22-20(31)12-5-3-2-4-6-12/h2-7,9,14-15,17-19,28-30H,8,10H2,1H3,(H,22,31)(H,23,27)(H,32,33)/t14-,15?,17-,18?,19?/m1/s1
• InChIKey: XHRCPSHYBDBWPD-FGXGOVMMSA-N
• XLogP: -1.84
• TPSA: 196.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 164731462) is (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1C(C(O)C(O)Cn2cc(CNC(=O)c3ccccc3)nn2)OC(C(=O)O)=C[C@H]1O.

What is the InChIKey of (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is XHRCPSHYBDBWPD-FGXGOVMMSA-N. The full InChI is InChI=1S/C21H25N5O8/c1-11(27)23-17-14(28)7-16(21(32)33)34-19(17)18(30)15(29)10-26-9-13(24-25-26)8-22-20(31)12-5-3-2-4-6-12/h2-7,9,14-15,17-19,28-30H,8,10H2,1H3,(H,22,31)(H,23,27)(H,32,33)/t14-,15?,17-,18?,19?/m1/s1.

What are the key properties of (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 475.46 g/mol, XLogP of -1.84, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-acetamido-2-[3-[4-(benzamidomethyl)triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 164731462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).