N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide

C24H50N2O7S — CID 90771969

About N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide

N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide (PubChem CID 90771969) has the molecular formula C24H50N2O7S and a molecular weight of 510.74 g/mol. Its IUPAC name is N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide
• PubChem CID: 90771969
• Molecular Formula: C24H50N2O7S
• Molecular Weight: 510.74 g/mol
• Exact Mass: 510.33
• IUPAC Name: N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide
• SMILES: CCCCCCCCCC(NC(=O)C(C)(CC)CC(C)C(=O)NC(C)(C)CS(O)(O)O)C(O)O
• InChI: InChI=1S/C24H50N2O7S/c1-7-9-10-11-12-13-14-15-19(21(28)29)25-22(30)24(6,8-2)16-18(3)20(27)26-23(4,5)17-34(31,32)33/h18-19,21,28-29,31-33H,7-17H2,1-6H3,(H,25,30)(H,26,27)
• InChIKey: LOEZGKFVBOVSRT-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 159.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide?

The IUPAC name of N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide (CID 90771969) is N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide.

What is the SMILES notation for N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide?

The canonical SMILES for N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide is CCCCCCCCCC(NC(=O)C(C)(CC)CC(C)C(=O)NC(C)(C)CS(O)(O)O)C(O)O.

What is the InChIKey of N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide?

The InChIKey is LOEZGKFVBOVSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O7S/c1-7-9-10-11-12-13-14-15-19(21(28)29)25-22(30)24(6,8-2)16-18(3)20(27)26-23(4,5)17-34(31,32)33/h18-19,21,28-29,31-33H,7-17H2,1-6H3,(H,25,30)(H,26,27).

What are the key properties of N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide?

N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide has a molecular weight of 510.74 g/mol, XLogP of 4.48, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide is sourced from PubChem (CID 90771969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).