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-chlorobenzoate

C25H37ClN2O8S — CID 155257612

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-chlorobenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(Cl)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C25H37ClN2O8S/c1-3-4-14-11-17(27-12-14)23(33)28-18(13(2)29)22-20(31)19(30)21(32)25(36-22)37-10-9-35-24(34)15-5-7-16(26)8-6-15/h5-8,13-14,17-22,25,27,29-32H,3-4,9-12H2,1-2H3,(H,28,33)/t13-,14-,17+,18-,19+,20-,21-,22-,25-/m1/s1
InChIKeyRRSMXBPAVSKWFU-CIUSRIMWSA-N
MW561.10 g/mol
LogP0.68
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-chlorobenzoate

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-chlorobenzoate (PubChem CID 155257612) has the molecular formula C25H37ClN2O8S and a molecular weight of 561.10 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-chlorobenzoate.

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-chlorobenzoate
PubChem CID155257612
Molecular FormulaC25H37ClN2O8S
Molecular Weight561.10 g/mol
Exact Mass560.20
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-chlorobenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(Cl)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C25H37ClN2O8S/c1-3-4-14-11-17(27-12-14)23(33)28-18(13(2)29)22-20(31)19(30)21(32)25(36-22)37-10-9-35-24(34)15-5-7-16(26)8-6-15/h5-8,13-14,17-22,25,27,29-32H,3-4,9-12H2,1-2H3,(H,28,33)/t13-,14-,17+,18-,19+,20-,21-,22-,25-/m1/s1
InChIKeyRRSMXBPAVSKWFU-CIUSRIMWSA-N
XLogP0.68
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.10
LogP ≤ 50.68
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-chlorobenzoate 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-chlorobenzoate?
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-chlorobenzoate (CID 155257612) 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-chlorobenzoate.
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-chlorobenzoate?
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-chlorobenzoate is CCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(Cl)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-chlorobenzoate?
The InChIKey is RRSMXBPAVSKWFU-CIUSRIMWSA-N. The full InChI is InChI=1S/C25H37ClN2O8S/c1-3-4-14-11-17(27-12-14)23(33)28-18(13(2)29)22-20(31)19(30)21(32)25(36-22)37-10-9-35-24(34)15-5-7-16(26)8-6-15/h5-8,13-14,17-22,25,27,29-32H,3-4,9-12H2,1-2H3,(H,28,33)/t13-,14-,17+,18-,19+,20-,21-,22-,25-/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-chlorobenzoate?
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-chlorobenzoate has a molecular weight of 561.10 g/mol, XLogP of 0.68, 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-chlorobenzoate is sourced from PubChem (CID 155257612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).