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

C34H43N3O6 — CID 6673868

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

7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 6673868) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is 7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 6673868
• Molecular Formula: C34H43N3O6
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.32
• IUPAC Name: 7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: CN(CCc1ccccn1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C34H43N3O6/c1-37(20-18-29-7-5-6-19-35-29)23-30-21-31(27-14-12-26(24-38)13-15-27)43-34(42-30)28-16-10-25(11-17-28)22-36-32(39)8-3-2-4-9-33(40)41/h5-7,10-17,19,30-31,34,38H,2-4,8-9,18,20-24H2,1H3,(H,36,39)(H,40,41)/t30-,31+,34+/m1/s1
• InChIKey: LVRCFPOUCFKNIN-JGBIIJINSA-N
• XLogP: 4.95
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid (CID 6673868) is 7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid.

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

The canonical SMILES for 7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid is CN(CCc1ccccn1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCCC(=O)O)cc2)O1.

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

The InChIKey is LVRCFPOUCFKNIN-JGBIIJINSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-37(20-18-29-7-5-6-19-35-29)23-30-21-31(27-14-12-26(24-38)13-15-27)43-34(42-30)28-16-10-25(11-17-28)22-36-32(39)8-3-2-4-9-33(40)41/h5-7,10-17,19,30-31,34,38H,2-4,8-9,18,20-24H2,1H3,(H,36,39)(H,40,41)/t30-,31+,34+/m1/s1.

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

7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 589.73 g/mol, XLogP of 4.95, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 6673868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).