(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid

C46H48N8O10 — CID 177292810

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid (PubChem CID 177292810) has the molecular formula C46H48N8O10 and a molecular weight of 872.94 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid
• PubChem CID: 177292810
• Molecular Formula: C46H48N8O10
• Molecular Weight: 872.94 g/mol
• Exact Mass: 872.35
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](C/C=C/c2cccc(CNC(=O)c3ccc4nc(-c5cccn5-c5ncccn5)[nH]c4c3)c2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C46H48N8O10/c1-25-18-31(19-26(2)38(25)58)43(61)50-24-36(57)39(59)40-37(51-27(3)55)35(56)22-46(64-40,44(62)63)14-5-10-28-8-4-9-29(20-28)23-49-42(60)30-12-13-32-33(21-30)53-41(52-32)34-11-6-17-54(34)45-47-15-7-16-48-45/h4-13,15-21,35-37,39-40,56-59H,14,22-24H2,1-3H3,(H,49,60)(H,50,61)(H,51,55)(H,52,53)(H,62,63)/b10-5+/t35-,36+,37+,39+,40+,46+/m0/s1
• InChIKey: KKNCNUWJQQMJOJ-KNJZCPHHSA-N
• XLogP: 3.10
• TPSA: 274.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.94
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid (CID 177292810) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](C/C=C/c2cccc(CNC(=O)c3ccc4nc(-c5cccn5-c5ncccn5)[nH]c4c3)c2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?

The InChIKey is KKNCNUWJQQMJOJ-KNJZCPHHSA-N. The full InChI is InChI=1S/C46H48N8O10/c1-25-18-31(19-26(2)38(25)58)43(61)50-24-36(57)39(59)40-37(51-27(3)55)35(56)22-46(64-40,44(62)63)14-5-10-28-8-4-9-29(20-28)23-49-42(60)30-12-13-32-33(21-30)53-41(52-32)34-11-6-17-54(34)45-47-15-7-16-48-45/h4-13,15-21,35-37,39-40,56-59H,14,22-24H2,1-3H3,(H,49,60)(H,50,61)(H,51,55)(H,52,53)(H,62,63)/b10-5+/t35-,36+,37+,39+,40+,46+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid has a molecular weight of 872.94 g/mol, XLogP of 3.10, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[[[2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carbonyl]amino]methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid is sourced from PubChem (CID 177292810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).