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

C26H40N2O8S — CID 163546920

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(C)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H40N2O8S/c1-4-5-16-12-18(27-13-16)24(33)28-19(15(3)29)23-21(31)20(30)22(32)26(36-23)37-11-10-35-25(34)17-8-6-14(2)7-9-17/h6-9,15-16,18-23,26-27,29-32H,4-5,10-13H2,1-3H3,(H,28,33)/t15-,16-,18+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyFFVADQWTQMGVCA-YXRXNQOCSA-N
MW540.68 g/mol
LogP0.34
Rot. Bonds11

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

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate (PubChem CID 163546920) 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-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate
PubChem CID163546920
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-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(C)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H40N2O8S/c1-4-5-16-12-18(27-13-16)24(33)28-19(15(3)29)23-21(31)20(30)22(32)26(36-23)37-11-10-35-25(34)17-8-6-14(2)7-9-17/h6-9,15-16,18-23,26-27,29-32H,4-5,10-13H2,1-3H3,(H,28,33)/t15-,16-,18+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyFFVADQWTQMGVCA-YXRXNQOCSA-N
XLogP0.34
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate 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-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate (CID 163546920) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate is CCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(C)cc3)[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-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate?
The InChIKey is FFVADQWTQMGVCA-YXRXNQOCSA-N. The full InChI is InChI=1S/C26H40N2O8S/c1-4-5-16-12-18(27-13-16)24(33)28-19(15(3)29)23-21(31)20(30)22(32)26(36-23)37-11-10-35-25(34)17-8-6-14(2)7-9-17/h6-9,15-16,18-23,26-27,29-32H,4-5,10-13H2,1-3H3,(H,28,33)/t15-,16-,18+,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-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate has a molecular weight of 540.68 g/mol, XLogP of 0.34, 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-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-methylbenzoate is sourced from PubChem (CID 163546920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).