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

C33H40N2O7S — CID 6677541

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

N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 6677541) has the molecular formula C33H40N2O7S and a molecular weight of 608.76 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 6677541
• Molecular Formula: C33H40N2O7S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.26
• IUPAC Name: N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C33H40N2O7S/c1-40-28-7-5-6-8-30(28)43-22-27-19-29(25-15-13-24(21-36)14-16-25)42-33(41-27)26-17-11-23(12-18-26)20-34-31(37)9-3-2-4-10-32(38)35-39/h5-8,11-18,27,29,33,36,39H,2-4,9-10,19-22H2,1H3,(H,34,37)(H,35,38)/t27-,29+,33+/m0/s1
• InChIKey: POCKWZLEEIWLII-WHPNFGMDSA-N
• XLogP: 5.60
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 6677541) is N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is COc1ccccc1SC[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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The InChIKey is POCKWZLEEIWLII-WHPNFGMDSA-N. The full InChI is InChI=1S/C33H40N2O7S/c1-40-28-7-5-6-8-30(28)43-22-27-19-29(25-15-13-24(21-36)14-16-25)42-33(41-27)26-17-11-23(12-18-26)20-34-31(37)9-3-2-4-10-32(38)35-39/h5-8,11-18,27,29,33,36,39H,2-4,9-10,19-22H2,1H3,(H,34,37)(H,35,38)/t27-,29+,33+/m0/s1.

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

N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 608.76 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6677541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).