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

C22H32N2O9S — CID 139589192

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESC[C@H](O)[C@H](NC(=O)[C@H]1CCCN1)[C@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H32N2O9S/c1-11(25)15(24-20(30)13-6-4-8-23-13)19-17(28)16(27)18(29)22(33-19)34-10-9-32-21(31)12-5-2-3-7-14(12)26/h2-3,5,7,11,13,15-19,22-23,25-29H,4,6,8-10H2,1H3,(H,24,30)/t11-,13+,15-,16-,17+,18+,19+,22+/m0/s1
InChIKeyGEJPGRHNEXXHBZ-PWOXNDPSSA-N
MW500.57 g/mol
LogP-1.29
Rot. Bonds9

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

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate (PubChem CID 139589192) has the molecular formula C22H32N2O9S and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
PubChem CID139589192
Molecular FormulaC22H32N2O9S
Molecular Weight500.57 g/mol
Exact Mass500.18
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESC[C@H](O)[C@H](NC(=O)[C@H]1CCCN1)[C@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H32N2O9S/c1-11(25)15(24-20(30)13-6-4-8-23-13)19-17(28)16(27)18(29)22(33-19)34-10-9-32-21(31)12-5-2-3-7-14(12)26/h2-3,5,7,11,13,15-19,22-23,25-29H,4,6,8-10H2,1H3,(H,24,30)/t11-,13+,15-,16-,17+,18+,19+,22+/m0/s1
InChIKeyGEJPGRHNEXXHBZ-PWOXNDPSSA-N
XLogP-1.29
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 5-1.29
H-Bond Donors ≤ 57
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-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-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-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-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-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate (CID 139589192) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-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-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-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-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate is C[C@H](O)[C@H](NC(=O)[C@H]1CCCN1)[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,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The InChIKey is GEJPGRHNEXXHBZ-PWOXNDPSSA-N. The full InChI is InChI=1S/C22H32N2O9S/c1-11(25)15(24-20(30)13-6-4-8-23-13)19-17(28)16(27)18(29)22(33-19)34-10-9-32-21(31)12-5-2-3-7-14(12)26/h2-3,5,7,11,13,15-19,22-23,25-29H,4,6,8-10H2,1H3,(H,24,30)/t11-,13+,15-,16-,17+,18+,19+,22+/m0/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate has a molecular weight of 500.57 g/mol, XLogP of -1.29, 9 rotatable bonds, 7 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-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate is sourced from PubChem (CID 139589192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).