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

C40H46N2O6 — CID 6673745

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

6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6673745) has the molecular formula C40H46N2O6 and a molecular weight of 650.82 g/mol. Its IUPAC name is 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 6673745
• Molecular Formula: C40H46N2O6
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.34
• IUPAC Name: 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)CCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C40H46N2O6/c1-28(30-10-4-3-5-11-30)42(2)26-35-24-37(32-18-16-29(27-43)17-19-32)48-40(47-35)33-22-20-31(21-23-33)36-13-7-6-12-34(36)25-41-38(44)14-8-9-15-39(45)46/h3-7,10-13,16-23,28,35,37,40,43H,8-9,14-15,24-27H2,1-2H3,(H,41,44)(H,45,46)/t28-,35+,37-,40-/m0/s1
• InChIKey: WSAIVFZTDMESLD-ZQAMSHMDSA-N
• XLogP: 7.35
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	7.35
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 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 6673745) is 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)CCCCC(=O)O)cc2)O1.

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

The InChIKey is WSAIVFZTDMESLD-ZQAMSHMDSA-N. The full InChI is InChI=1S/C40H46N2O6/c1-28(30-10-4-3-5-11-30)42(2)26-35-24-37(32-18-16-29(27-43)17-19-32)48-40(47-35)33-22-20-31(21-23-33)36-13-7-6-12-34(36)25-41-38(44)14-8-9-15-39(45)46/h3-7,10-13,16-23,28,35,37,40,43H,8-9,14-15,24-27H2,1-2H3,(H,41,44)(H,45,46)/t28-,35+,37-,40-/m0/s1.

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

6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 650.82 g/mol, XLogP of 7.35, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6673745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).