N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

C28H36N6O6S — CID 6673293

About N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 6673293) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 6673293
• Molecular Formula: C28H36N6O6S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.24
• IUPAC Name: N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: Cn1nnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C28H36N6O6S/c1-34-28(30-32-33-34)41-18-23-15-24(21-11-9-20(17-35)10-12-21)40-27(39-23)22-13-7-19(8-14-22)16-29-25(36)5-3-2-4-6-26(37)31-38/h7-14,23-24,27,35,38H,2-6,15-18H2,1H3,(H,29,36)(H,31,37)/t23-,24+,27+/m1/s1
• InChIKey: SDQPOIVYSMXZMM-DXBVXKBHSA-N
• XLogP: 3.11
• TPSA: 160.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 6673293) is N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

What is the SMILES notation for N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The canonical SMILES for N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is Cn1nnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCCC(=O)NO)cc2)O1.

What is the InChIKey of N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The InChIKey is SDQPOIVYSMXZMM-DXBVXKBHSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-34-28(30-32-33-34)41-18-23-15-24(21-11-9-20(17-35)10-12-21)40-27(39-23)22-13-7-19(8-14-22)16-29-25(36)5-3-2-4-6-26(37)31-38/h7-14,23-24,27,35,38H,2-6,15-18H2,1H3,(H,29,36)(H,31,37)/t23-,24+,27+/m1/s1.

What are the key properties of N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 584.70 g/mol, XLogP of 3.11, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6673293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).