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

C37H39N3O8S — CID 6677982

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

2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6677982) has the molecular formula C37H39N3O8S and a molecular weight of 685.80 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6677982
• Molecular Formula: C37H39N3O8S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.25
• IUPAC Name: 2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ncccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C37H39N3O8S/c41-22-24-10-12-27(13-11-24)32-20-30(23-49-35-31(36(44)45)7-4-18-38-35)47-37(48-32)28-16-14-26(15-17-28)29-6-3-5-25(19-29)21-39-33(42)8-1-2-9-34(43)40-46/h3-7,10-19,30,32,37,41,46H,1-2,8-9,20-23H2,(H,39,42)(H,40,43)(H,44,45)/t30-,32+,37+/m0/s1
• InChIKey: SOZQHPHBTOAHPV-WHMCYVJPSA-N
• XLogP: 5.96
• TPSA: 167.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6677982) is 2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ncccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO.

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

The InChIKey is SOZQHPHBTOAHPV-WHMCYVJPSA-N. The full InChI is InChI=1S/C37H39N3O8S/c41-22-24-10-12-27(13-11-24)32-20-30(23-49-35-31(36(44)45)7-4-18-38-35)47-37(48-32)28-16-14-26(15-17-28)29-6-3-5-25(19-29)21-39-33(42)8-1-2-9-34(43)40-46/h3-7,10-19,30,32,37,41,46H,1-2,8-9,20-23H2,(H,39,42)(H,40,43)(H,44,45)/t30-,32+,37+/m0/s1.

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

2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 685.80 g/mol, XLogP of 5.96, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[4-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6677982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).