[4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate

C24H37N3O9S — CID 163038071

IUPAC[4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate
SMILESCOC(C)C(NC(=O)C1CCCN1C)C1OC(SCCO)C(OC(=O)c2ccc(N)cc2O)C(O)C1O
InChIInChI=1S/C24H37N3O9S/c1-12(34-3)17(26-22(32)15-5-4-8-27(15)2)20-18(30)19(31)21(24(36-20)37-10-9-28)35-23(33)14-7-6-13(25)11-16(14)29/h6-7,11-12,15,17-21,24,28-31H,4-5,8-10,25H2,1-3H3,(H,26,32)
InChIKeyIBUBQWXFIWLIJD-UHFFFAOYSA-N
MW543.64 g/mol
LogP-0.71
Rot. Bonds10

About [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate

[4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate (PubChem CID 163038071) has the molecular formula C24H37N3O9S and a molecular weight of 543.64 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate
PubChem CID163038071
Molecular FormulaC24H37N3O9S
Molecular Weight543.64 g/mol
Exact Mass543.23
IUPAC Name[4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate
SMILESCOC(C)C(NC(=O)C1CCCN1C)C1OC(SCCO)C(OC(=O)c2ccc(N)cc2O)C(O)C1O
InChIInChI=1S/C24H37N3O9S/c1-12(34-3)17(26-22(32)15-5-4-8-27(15)2)20-18(30)19(31)21(24(36-20)37-10-9-28)35-23(33)14-7-6-13(25)11-16(14)29/h6-7,11-12,15,17-21,24,28-31H,4-5,8-10,25H2,1-3H3,(H,26,32)
InChIKeyIBUBQWXFIWLIJD-UHFFFAOYSA-N
XLogP-0.71
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate?
The IUPAC name of [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate (CID 163038071) is [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate.
What is the SMILES notation for [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate?
The canonical SMILES for [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate is COC(C)C(NC(=O)C1CCCN1C)C1OC(SCCO)C(OC(=O)c2ccc(N)cc2O)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate?
The InChIKey is IBUBQWXFIWLIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O9S/c1-12(34-3)17(26-22(32)15-5-4-8-27(15)2)20-18(30)19(31)21(24(36-20)37-10-9-28)35-23(33)14-7-6-13(25)11-16(14)29/h6-7,11-12,15,17-21,24,28-31H,4-5,8-10,25H2,1-3H3,(H,26,32).
What are the key properties of [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate?
[4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate has a molecular weight of 543.64 g/mol, XLogP of -0.71, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(2-hydroxyethylsulfanyl)-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-3-yl] 4-amino-2-hydroxybenzoate is sourced from PubChem (CID 163038071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).