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

C29H31N3O8S — CID 6674343

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

2-[[(2R,4R,6S)-2-[3-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6674343) has the molecular formula C29H31N3O8S and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[3-[[5-(hydroxyamino)-5-oxopentanoyl]amino]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-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6674343
• Molecular Formula: C29H31N3O8S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.18
• IUPAC Name: 2-[[(2R,4R,6S)-2-[3-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(CCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C29H31N3O8S/c33-16-18-9-11-19(12-10-18)24-15-22(17-41-27-23(28(36)37)6-3-13-30-27)39-29(40-24)20-4-1-5-21(14-20)31-25(34)7-2-8-26(35)32-38/h1,3-6,9-14,22,24,29,33,38H,2,7-8,15-17H2,(H,31,34)(H,32,35)(H,36,37)/t22-,24+,29+/m1/s1
• InChIKey: QOMHAOVYLJSIME-VTYUZOFQSA-N
• XLogP: 4.22
• TPSA: 167.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	4.22
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-[[5-(hydroxyamino)-5-oxopentanoyl]amino]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-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6674343) is 2-[[(2R,4R,6S)-2-[3-[[5-(hydroxyamino)-5-oxopentanoyl]amino]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-[[5-(hydroxyamino)-5-oxopentanoyl]amino]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-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(CCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1)NO.

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

The InChIKey is QOMHAOVYLJSIME-VTYUZOFQSA-N. The full InChI is InChI=1S/C29H31N3O8S/c33-16-18-9-11-19(12-10-18)24-15-22(17-41-27-23(28(36)37)6-3-13-30-27)39-29(40-24)20-4-1-5-21(14-20)31-25(34)7-2-8-26(35)32-38/h1,3-6,9-14,22,24,29,33,38H,2,7-8,15-17H2,(H,31,34)(H,32,35)(H,36,37)/t22-,24+,29+/m1/s1.

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

2-[[(2R,4R,6S)-2-[3-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 581.65 g/mol, XLogP of 4.22, 12 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-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6674343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).