2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate

C24H36N2O9S — CID 10369659

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESCOC(C)C(NC(=O)[C@@H]1CCCN1C)C1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13?,15-,17?,18-,19+,20+,21?,24+/m0/s1
InChIKeyVMSQKUCYEMOKMM-XBDQUCCVSA-N
MW528.62 g/mol
LogP-0.30
Rot. Bonds10

About 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate (PubChem CID 10369659) has the molecular formula C24H36N2O9S and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
PubChem CID10369659
Molecular FormulaC24H36N2O9S
Molecular Weight528.62 g/mol
Exact Mass528.21
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESCOC(C)C(NC(=O)[C@@H]1CCCN1C)C1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13?,15-,17?,18-,19+,20+,21?,24+/m0/s1
InChIKeyVMSQKUCYEMOKMM-XBDQUCCVSA-N
XLogP-0.30
TPSA158.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate (CID 10369659) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate is COC(C)C(NC(=O)[C@@H]1CCCN1C)C1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The InChIKey is VMSQKUCYEMOKMM-XBDQUCCVSA-N. The full InChI is InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13?,15-,17?,18-,19+,20+,21?,24+/m0/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate has a molecular weight of 528.62 g/mol, XLogP of -0.30, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate is sourced from PubChem (CID 10369659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).