7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

C32H37NO7S — CID 6673916

About 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 6673916) has the molecular formula C32H37NO7S and a molecular weight of 579.72 g/mol. Its IUPAC name is 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 6673916
• Molecular Formula: C32H37NO7S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.23
• IUPAC Name: 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCCC(=O)O)c2)O1
• InChI: InChI=1S/C32H37NO7S/c1-38-27-10-5-6-11-29(27)41-21-26-19-28(23-16-14-22(20-34)15-17-23)40-32(39-26)24-8-7-9-25(18-24)33-30(35)12-3-2-4-13-31(36)37/h5-11,14-18,26,28,32,34H,2-4,12-13,19-21H2,1H3,(H,33,35)(H,36,37)/t26-,28+,32+/m1/s1
• InChIKey: YLPRCROXRHTFIA-LNGZGTQPSA-N
• XLogP: 6.50
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	6.50
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-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 6673916) is 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCCC(=O)O)c2)O1.

What is the InChIKey of 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The InChIKey is YLPRCROXRHTFIA-LNGZGTQPSA-N. The full InChI is InChI=1S/C32H37NO7S/c1-38-27-10-5-6-11-29(27)41-21-26-19-28(23-16-14-22(20-34)15-17-23)40-32(39-26)24-8-7-9-25(18-24)33-30(35)12-3-2-4-13-31(36)37/h5-11,14-18,26,28,32,34H,2-4,12-13,19-21H2,1H3,(H,33,35)(H,36,37)/t26-,28+,32+/m1/s1.

What are the key properties of 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 579.72 g/mol, XLogP of 6.50, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 6673916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).