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

C26H40N2O8S — CID 157336016

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate
SMILESCCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3N)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H40N2O8S/c1-3-6-15-9-10-16(13-15)24(33)28-19(14(2)29)23-21(31)20(30)22(32)26(36-23)37-12-11-35-25(34)17-7-4-5-8-18(17)27/h4-5,7-8,14-16,19-23,26,29-32H,3,6,9-13,27H2,1-2H3,(H,28,33)/t14-,15+,16+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyNIFICNRNZURSBE-MLCWCQJGSA-N
MW540.68 g/mol
LogP1.05
Rot. Bonds11

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

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate (PubChem CID 157336016) has the molecular formula C26H40N2O8S and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate
PubChem CID157336016
Molecular FormulaC26H40N2O8S
Molecular Weight540.68 g/mol
Exact Mass540.25
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate
SMILESCCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3N)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H40N2O8S/c1-3-6-15-9-10-16(13-15)24(33)28-19(14(2)29)23-21(31)20(30)22(32)26(36-23)37-12-11-35-25(34)17-7-4-5-8-18(17)27/h4-5,7-8,14-16,19-23,26,29-32H,3,6,9-13,27H2,1-2H3,(H,28,33)/t14-,15+,16+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyNIFICNRNZURSBE-MLCWCQJGSA-N
XLogP1.05
TPSA171.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate 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-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate (CID 157336016) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate is CCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3N)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate?
The InChIKey is NIFICNRNZURSBE-MLCWCQJGSA-N. The full InChI is InChI=1S/C26H40N2O8S/c1-3-6-15-9-10-16(13-15)24(33)28-19(14(2)29)23-21(31)20(30)22(32)26(36-23)37-12-11-35-25(34)17-7-4-5-8-18(17)27/h4-5,7-8,14-16,19-23,26,29-32H,3,6,9-13,27H2,1-2H3,(H,28,33)/t14-,15+,16+,19-,20+,21-,22-,23-,26-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate has a molecular weight of 540.68 g/mol, XLogP of 1.05, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-aminobenzoate is sourced from PubChem (CID 157336016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).