(2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

C38H43N3O12 — CID 176648886

About (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

(2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (PubChem CID 176648886) has the molecular formula C38H43N3O12 and a molecular weight of 733.77 g/mol. Its IUPAC name is (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• PubChem CID: 176648886
• Molecular Formula: C38H43N3O12
• Molecular Weight: 733.77 g/mol
• Exact Mass: 733.28
• IUPAC Name: (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• SMILES: C#CCCOc1ccc(CO[C@]2(C(=O)O)C[C@H](O)C(NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccc(NC(C)=O)cc4)cc3)O2)cc1
• InChI: InChI=1S/C38H43N3O12/c1-3-4-17-51-29-15-7-25(8-16-29)22-52-38(37(49)50)19-30(44)34(41-33(47)21-42)36(53-38)35(48)31(45)20-39-32(46)18-24-5-9-26(10-6-24)27-11-13-28(14-12-27)40-23(2)43/h1,5-16,30-31,34-36,42,44-45,48H,4,17-22H2,2H3,(H,39,46)(H,40,43)(H,41,47)(H,49,50)/t30-,31+,34?,35+,36+,38+/m0/s1
• InChIKey: ANBMHQAIOFAION-IMIMADEFSA-N
• XLogP: 0.72
• TPSA: 233.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.77
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (CID 176648886) is (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is C#CCCOc1ccc(CO[C@]2(C(=O)O)C[C@H](O)C(NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccc(NC(C)=O)cc4)cc3)O2)cc1.

What is the InChIKey of (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The InChIKey is ANBMHQAIOFAION-IMIMADEFSA-N. The full InChI is InChI=1S/C38H43N3O12/c1-3-4-17-51-29-15-7-25(8-16-29)22-52-38(37(49)50)19-30(44)34(41-33(47)21-42)36(53-38)35(48)31(45)20-39-32(46)18-24-5-9-26(10-6-24)27-11-13-28(14-12-27)40-23(2)43/h1,5-16,30-31,34-36,42,44-45,48H,4,17-22H2,2H3,(H,39,46)(H,40,43)(H,41,47)(H,49,50)/t30-,31+,34?,35+,36+,38+/m0/s1.

What are the key properties of (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

(2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 733.77 g/mol, XLogP of 0.72, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 176648886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).