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

C28H34N4O6S — CID 6673145

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

6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6673145) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 6673145
• Molecular Formula: C28H34N4O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: Cn1cnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C28H34N4O6S/c1-32-18-30-31-28(32)39-17-23-14-24(21-10-8-20(16-33)9-11-21)38-27(37-23)22-12-6-19(7-13-22)15-29-25(34)4-2-3-5-26(35)36/h6-13,18,23-24,27,33H,2-5,14-17H2,1H3,(H,29,34)(H,35,36)/t23-,24+,27+/m1/s1
• InChIKey: JXGIQKWABIETNI-DXBVXKBHSA-N
• XLogP: 3.91
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid (CID 6673145) is 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid is Cn1cnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCC(=O)O)cc2)O1.

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

The InChIKey is JXGIQKWABIETNI-DXBVXKBHSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-32-18-30-31-28(32)39-17-23-14-24(21-10-8-20(16-33)9-11-21)38-27(37-23)22-12-6-19(7-13-22)15-29-25(34)4-2-3-5-26(35)36/h6-13,18,23-24,27,33H,2-5,14-17H2,1H3,(H,29,34)(H,35,36)/t23-,24+,27+/m1/s1.

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

6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 554.67 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6673145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).