N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide

C49H62N8O8S2 — CID 137458175

About N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide

N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide (PubChem CID 137458175) has the molecular formula C49H62N8O8S2 and a molecular weight of 955.22 g/mol. Its IUPAC name is N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide
• PubChem CID: 137458175
• Molecular Formula: C49H62N8O8S2
• Molecular Weight: 955.22 g/mol
• Exact Mass: 954.41
• IUPAC Name: N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide
• SMILES: O=C(NO)C1=CCN(S(=O)(=O)c2ccc(-c3ccc(CN4CCN(CCCN5CCN(Cc6ccc(-c7ccc(S(=O)(=O)N8CC=C(C(O)NO)CC8)cc7)cc6)CC5)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C49H62N8O8S2/c58-48(50-60)44-18-24-56(25-19-44)66(62,63)46-14-10-42(11-15-46)40-6-2-38(3-7-40)36-54-32-28-52(29-33-54)22-1-23-53-30-34-55(35-31-53)37-39-4-8-41(9-5-39)43-12-16-47(17-13-43)67(64,65)57-26-20-45(21-27-57)49(59)51-61/h2-18,20,48,50,58,60-61H,1,19,21-37H2,(H,51,59)
• InChIKey: JDFSBZDZNSTROE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 189.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.22
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide?

The IUPAC name of N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide (CID 137458175) is N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide.

What is the SMILES notation for N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide?

The canonical SMILES for N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide is O=C(NO)C1=CCN(S(=O)(=O)c2ccc(-c3ccc(CN4CCN(CCCN5CCN(Cc6ccc(-c7ccc(S(=O)(=O)N8CC=C(C(O)NO)CC8)cc7)cc6)CC5)CC4)cc3)cc2)CC1.

What is the InChIKey of N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide?

The InChIKey is JDFSBZDZNSTROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N8O8S2/c58-48(50-60)44-18-24-56(25-19-44)66(62,63)46-14-10-42(11-15-46)40-6-2-38(3-7-40)36-54-32-28-52(29-33-54)22-1-23-53-30-34-55(35-31-53)37-39-4-8-41(9-5-39)43-12-16-47(17-13-43)67(64,65)57-26-20-45(21-27-57)49(59)51-61/h2-18,20,48,50,58,60-61H,1,19,21-37H2,(H,51,59).

What are the key properties of N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide?

N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide has a molecular weight of 955.22 g/mol, XLogP of 3.79, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide is sourced from PubChem (CID 137458175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).