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

C23H34N2O9S — CID 163039977

IUPAC2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESC[C@@H](O)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H34N2O9S/c1-12(26)16(24-21(31)14-7-5-9-25(14)2)20-18(29)17(28)19(30)23(34-20)35-11-10-33-22(32)13-6-3-4-8-15(13)27/h3-4,6,8,12,14,16-20,23,26-30H,5,7,9-11H2,1-2H3,(H,24,31)/t12-,14+,16-,17+,18-,19-,20+,23-/m1/s1
InChIKeyYYUIVIDHYIOOCM-FWXYZYEUSA-N
MW514.60 g/mol
LogP-0.95
Rot. Bonds9

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

2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate (PubChem CID 163039977) has the molecular formula C23H34N2O9S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
PubChem CID163039977
Molecular FormulaC23H34N2O9S
Molecular Weight514.60 g/mol
Exact Mass514.20
IUPAC Name2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESC[C@@H](O)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H34N2O9S/c1-12(26)16(24-21(31)14-7-5-9-25(14)2)20-18(29)17(28)19(30)23(34-20)35-11-10-33-22(32)13-6-3-4-8-15(13)27/h3-4,6,8,12,14,16-20,23,26-30H,5,7,9-11H2,1-2H3,(H,24,31)/t12-,14+,16-,17+,18-,19-,20+,23-/m1/s1
InChIKeyYYUIVIDHYIOOCM-FWXYZYEUSA-N
XLogP-0.95
TPSA169.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-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,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate (CID 163039977) is 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-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,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate is C[C@@H](O)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The InChIKey is YYUIVIDHYIOOCM-FWXYZYEUSA-N. The full InChI is InChI=1S/C23H34N2O9S/c1-12(26)16(24-21(31)14-7-5-9-25(14)2)20-18(29)17(28)19(30)23(34-20)35-11-10-33-22(32)13-6-3-4-8-15(13)27/h3-4,6,8,12,14,16-20,23,26-30H,5,7,9-11H2,1-2H3,(H,24,31)/t12-,14+,16-,17+,18-,19-,20+,23-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate has a molecular weight of 514.60 g/mol, XLogP of -0.95, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate is sourced from PubChem (CID 163039977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).