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

C34H42N2O7 — CID 6678161

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

6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 6678161) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• PubChem CID: 6678161
• Molecular Formula: C34H42N2O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.30
• IUPAC Name: 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• SMILES: C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCCC(=O)O)c2)O1
• InChI: InChI=1S/C34H42N2O7/c1-23(33(41)26-9-4-3-5-10-26)36(2)21-29-20-30(25-17-15-24(22-37)16-18-25)43-34(42-29)27-11-8-12-28(19-27)35-31(38)13-6-7-14-32(39)40/h3-5,8-12,15-19,23,29-30,33-34,37,41H,6-7,13-14,20-22H2,1-2H3,(H,35,38)(H,39,40)/t23-,29-,30+,33-,34+/m0/s1
• InChIKey: PKISHUJHRNROAU-ONZJJNNLSA-N
• XLogP: 5.36
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	5.36
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 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The IUPAC name of 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 6678161) is 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

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

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

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

The InChIKey is PKISHUJHRNROAU-ONZJJNNLSA-N. The full InChI is InChI=1S/C34H42N2O7/c1-23(33(41)26-9-4-3-5-10-26)36(2)21-29-20-30(25-17-15-24(22-37)16-18-25)43-34(42-29)27-11-8-12-28(19-27)35-31(38)13-6-7-14-32(39)40/h3-5,8-12,15-19,23,29-30,33-34,37,41H,6-7,13-14,20-22H2,1-2H3,(H,35,38)(H,39,40)/t23-,29-,30+,33-,34+/m0/s1.

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

6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 590.72 g/mol, XLogP of 5.36, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 6678161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).