4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C38H40N2O8S — CID 6677934

About 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6677934) has the molecular formula C38H40N2O8S and a molecular weight of 684.81 g/mol. Its IUPAC name is 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6677934
• Molecular Formula: C38H40N2O8S
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.25
• IUPAC Name: 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C38H40N2O8S/c41-23-25-11-13-27(14-12-25)34-21-32(24-49-33-17-15-28(16-18-33)37(44)45)47-38(48-34)31-8-4-7-30(20-31)29-6-3-5-26(19-29)22-39-35(42)9-1-2-10-36(43)40-46/h3-8,11-20,32,34,38,41,46H,1-2,9-10,21-24H2,(H,39,42)(H,40,43)(H,44,45)/t32-,34+,38+/m0/s1
• InChIKey: RPRGKBPETCFZIL-GWNMZENYSA-N
• XLogP: 6.56
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6677934) is 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO.

What is the InChIKey of 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is RPRGKBPETCFZIL-GWNMZENYSA-N. The full InChI is InChI=1S/C38H40N2O8S/c41-23-25-11-13-27(14-12-25)34-21-32(24-49-33-17-15-28(16-18-33)37(44)45)47-38(48-34)31-8-4-7-30(20-31)29-6-3-5-26(19-29)22-39-35(42)9-1-2-10-36(43)40-46/h3-8,11-20,32,34,38,41,46H,1-2,9-10,21-24H2,(H,39,42)(H,40,43)(H,44,45)/t32-,34+,38+/m0/s1.

What are the key properties of 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 684.81 g/mol, XLogP of 6.56, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6677934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).