7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

C35H44N2O7 — CID 6678176

About 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 6678176) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 6678176
• Molecular Formula: C35H44N2O7
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.31
• IUPAC Name: 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C35H44N2O7/c1-24(34(42)27-9-5-3-6-10-27)37(2)22-30-21-31(26-15-13-25(23-38)14-16-26)44-35(43-30)28-17-19-29(20-18-28)36-32(39)11-7-4-8-12-33(40)41/h3,5-6,9-10,13-20,24,30-31,34-35,38,42H,4,7-8,11-12,21-23H2,1-2H3,(H,36,39)(H,40,41)/t24-,30-,31+,34-,35+/m0/s1
• InChIKey: NUGVZBCWIVPFFQ-NTFFGRHCSA-N
• XLogP: 5.75
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 6678176) is 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCC(=O)O)cc2)O1.

What is the InChIKey of 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The InChIKey is NUGVZBCWIVPFFQ-NTFFGRHCSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-24(34(42)27-9-5-3-6-10-27)37(2)22-30-21-31(26-15-13-25(23-38)14-16-26)44-35(43-30)28-17-19-29(20-18-28)36-32(39)11-7-4-8-12-33(40)41/h3,5-6,9-10,13-20,24,30-31,34-35,38,42H,4,7-8,11-12,21-23H2,1-2H3,(H,36,39)(H,40,41)/t24-,30-,31+,34-,35+/m0/s1.

What are the key properties of 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 604.74 g/mol, XLogP of 5.75, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 6678176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).