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

C34H42N2O6 — CID 6673700

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

7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 6673700) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 6673700
• Molecular Formula: C34H42N2O6
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.30
• IUPAC Name: 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCCC(=O)O)c2)O1
• InChI: InChI=1S/C34H42N2O6/c1-24(26-10-5-3-6-11-26)36(2)22-30-21-31(27-18-16-25(23-37)17-19-27)42-34(41-30)28-12-9-13-29(20-28)35-32(38)14-7-4-8-15-33(39)40/h3,5-6,9-13,16-20,24,30-31,34,37H,4,7-8,14-15,21-23H2,1-2H3,(H,35,38)(H,39,40)/t24-,30+,31-,34-/m0/s1
• InChIKey: HRJWCBZKAZLSNM-HOOQMPIRSA-N
• XLogP: 6.39
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 6673700) is 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

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

The canonical SMILES for 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCCC(=O)O)c2)O1.

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

The InChIKey is HRJWCBZKAZLSNM-HOOQMPIRSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-24(26-10-5-3-6-11-26)36(2)22-30-21-31(27-18-16-25(23-37)17-19-27)42-34(41-30)28-12-9-13-29(20-28)35-32(38)14-7-4-8-15-33(39)40/h3,5-6,9-13,16-20,24,30-31,34,37H,4,7-8,14-15,21-23H2,1-2H3,(H,35,38)(H,39,40)/t24-,30+,31-,34-/m0/s1.

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

7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 574.72 g/mol, XLogP of 6.39, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 6673700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).