6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

C34H46N2O6 — CID 6677657

About 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 6677657) has the molecular formula C34H46N2O6 and a molecular weight of 578.75 g/mol. Its IUPAC name is 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• PubChem CID: 6677657
• Molecular Formula: C34H46N2O6
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.34
• IUPAC Name: 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• SMILES: CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(NC(=O)CCCCC(=O)O)c3)O2)C1
• InChI: InChI=1S/C34H46N2O6/c1-33(2)17-27-18-34(3,21-33)22-36(27)19-28-16-29(24-13-11-23(20-37)12-14-24)42-32(41-28)25-7-6-8-26(15-25)35-30(38)9-4-5-10-31(39)40/h6-8,11-15,27-29,32,37H,4-5,9-10,16-22H2,1-3H3,(H,35,38)(H,39,40)/t27?,28-,29+,32+,34?/m0/s1
• InChIKey: VYBMCPHRDBSJHN-HRCHDTODSA-N
• XLogP: 6.21
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	6.21
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-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The IUPAC name of 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 6677657) is 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The canonical SMILES for 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(NC(=O)CCCCC(=O)O)c3)O2)C1.

What is the InChIKey of 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The InChIKey is VYBMCPHRDBSJHN-HRCHDTODSA-N. The full InChI is InChI=1S/C34H46N2O6/c1-33(2)17-27-18-34(3,21-33)22-36(27)19-28-16-29(24-13-11-23(20-37)12-14-24)42-32(41-28)25-7-6-8-26(15-25)35-30(38)9-4-5-10-31(39)40/h6-8,11-15,27-29,32,37H,4-5,9-10,16-22H2,1-3H3,(H,35,38)(H,39,40)/t27?,28-,29+,32+,34?/m0/s1.

What are the key properties of 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 578.75 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 6677657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).