2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate

C26H39ClN2O8S — CID 153312658

IUPAC2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIInChI=1S/C26H39ClN2O8S/c1-4-7-15-12-17(29(3)13-15)24(34)28-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,30-33H,4,7,10-13H2,1-3H3,(H,28,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1
InChIKeyPUOVWKKWTASHAN-VSDRAVLQSA-N
MW575.12 g/mol
LogP1.32
Rot. Bonds11

About 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate

2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate (PubChem CID 153312658) has the molecular formula C26H39ClN2O8S and a molecular weight of 575.12 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
PubChem CID153312658
Molecular FormulaC26H39ClN2O8S
Molecular Weight575.12 g/mol
Exact Mass574.21
IUPAC Name2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIInChI=1S/C26H39ClN2O8S/c1-4-7-15-12-17(29(3)13-15)24(34)28-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,30-33H,4,7,10-13H2,1-3H3,(H,28,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1
InChIKeyPUOVWKKWTASHAN-VSDRAVLQSA-N
XLogP1.32
TPSA148.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.12
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-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)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate (CID 153312658) is 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate is CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
The InChIKey is PUOVWKKWTASHAN-VSDRAVLQSA-N. The full InChI is InChI=1S/C26H39ClN2O8S/c1-4-7-15-12-17(29(3)13-15)24(34)28-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,30-33H,4,7,10-13H2,1-3H3,(H,28,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?
2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate has a molecular weight of 575.12 g/mol, XLogP of 1.32, 11 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)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate is sourced from PubChem (CID 153312658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).