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

C26H38Cl2N2O8S — CID 154031789

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(Cl)c(Cl)c3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)C1
InChIInChI=1S/C26H38Cl2N2O8S/c1-4-5-14-10-18(29-12-14)24(34)30-19(13(2)36-3)23-21(32)20(31)22(33)26(38-23)39-9-8-37-25(35)15-6-7-16(27)17(28)11-15/h6-7,11,13-14,18-23,26,29,31-33H,4-5,8-10,12H2,1-3H3,(H,30,34)/t13-,14-,18+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyZCULWFLAKOHTKU-ABDZRXLRSA-N
MW609.57 g/mol
LogP1.99
Rot. Bonds12

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

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate (PubChem CID 154031789) has the molecular formula C26H38Cl2N2O8S and a molecular weight of 609.57 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate
PubChem CID154031789
Molecular FormulaC26H38Cl2N2O8S
Molecular Weight609.57 g/mol
Exact Mass608.17
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(Cl)c(Cl)c3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)C1
InChIInChI=1S/C26H38Cl2N2O8S/c1-4-5-14-10-18(29-12-14)24(34)30-19(13(2)36-3)23-21(32)20(31)22(33)26(38-23)39-9-8-37-25(35)15-6-7-16(27)17(28)11-15/h6-7,11,13-14,18-23,26,29,31-33H,4-5,8-10,12H2,1-3H3,(H,30,34)/t13-,14-,18+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyZCULWFLAKOHTKU-ABDZRXLRSA-N
XLogP1.99
TPSA146.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.57
LogP ≤ 51.99
H-Bond Donors ≤ 55
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-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate 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-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate (CID 154031789) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate is CCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(Cl)c(Cl)c3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate?
The InChIKey is ZCULWFLAKOHTKU-ABDZRXLRSA-N. The full InChI is InChI=1S/C26H38Cl2N2O8S/c1-4-5-14-10-18(29-12-14)24(34)30-19(13(2)36-3)23-21(32)20(31)22(33)26(38-23)39-9-8-37-25(35)15-6-7-16(27)17(28)11-15/h6-7,11,13-14,18-23,26,29,31-33H,4-5,8-10,12H2,1-3H3,(H,30,34)/t13-,14-,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-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate has a molecular weight of 609.57 g/mol, XLogP of 1.99, 12 rotatable bonds, 5 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-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 3,4-dichlorobenzoate is sourced from PubChem (CID 154031789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).