2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C36H37N3O8S — CID 6674403

About 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6674403) has the molecular formula C36H37N3O8S and a molecular weight of 671.77 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6674403
• Molecular Formula: C36H37N3O8S
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.23
• IUPAC Name: 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(CCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ncccc4C(=O)O)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C36H37N3O8S/c40-21-23-12-14-25(15-13-23)31-19-29(22-48-34-30(35(43)44)9-4-16-37-34)46-36(47-31)28-8-2-7-27(18-28)26-6-1-5-24(17-26)20-38-32(41)10-3-11-33(42)39-45/h1-2,4-9,12-18,29,31,36,40,45H,3,10-11,19-22H2,(H,38,41)(H,39,42)(H,43,44)/t29-,31+,36+/m1/s1
• InChIKey: ILOXFKAVZNXNSI-GWZLATQSSA-N
• XLogP: 5.57
• TPSA: 167.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6674403) is 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]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-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(CCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ncccc4C(=O)O)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NO.

What is the InChIKey of 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is ILOXFKAVZNXNSI-GWZLATQSSA-N. The full InChI is InChI=1S/C36H37N3O8S/c40-21-23-12-14-25(15-13-23)31-19-29(22-48-34-30(35(43)44)9-4-16-37-34)46-36(47-31)28-8-2-7-27(18-28)26-6-1-5-24(17-26)20-38-32(41)10-3-11-33(42)39-45/h1-2,4-9,12-18,29,31,36,40,45H,3,10-11,19-22H2,(H,38,41)(H,39,42)(H,43,44)/t29-,31+,36+/m1/s1.

What are the key properties of 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 671.77 g/mol, XLogP of 5.57, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[3-[3-[[[5-(hydroxyamino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6674403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).