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

C27H43N3O9S — CID 153086406

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(N)cc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)N(C)C1
InChIInChI=1S/C27H43N3O9S/c1-5-6-15-11-18(30(3)13-15)25(35)29-20(14(2)37-4)24-22(33)21(32)23(34)27(39-24)40-10-9-38-26(36)17-8-7-16(28)12-19(17)31/h7-8,12,14-15,18,20-24,27,31-34H,5-6,9-11,13,28H2,1-4H3,(H,29,35)/t14-,15-,18+,20-,21+,22-,23-,24-,27-/m1/s1
InChIKeyVOHKICZAEBEWAQ-FPZXYBNWSA-N
MW585.72 g/mol
LogP0.31
Rot. Bonds12

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

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate (PubChem CID 153086406) has the molecular formula C27H43N3O9S and a molecular weight of 585.72 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate
PubChem CID153086406
Molecular FormulaC27H43N3O9S
Molecular Weight585.72 g/mol
Exact Mass585.27
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(N)cc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)N(C)C1
InChIInChI=1S/C27H43N3O9S/c1-5-6-15-11-18(30(3)13-15)25(35)29-20(14(2)37-4)24-22(33)21(32)23(34)27(39-24)40-10-9-38-26(36)17-8-7-16(28)12-19(17)31/h7-8,12,14-15,18,20-24,27,31-34H,5-6,9-11,13,28H2,1-4H3,(H,29,35)/t14-,15-,18+,20-,21+,22-,23-,24-,27-/m1/s1
InChIKeyVOHKICZAEBEWAQ-FPZXYBNWSA-N
XLogP0.31
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate 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)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate (CID 153086406) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate is CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccc(N)cc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)N(C)C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate?
The InChIKey is VOHKICZAEBEWAQ-FPZXYBNWSA-N. The full InChI is InChI=1S/C27H43N3O9S/c1-5-6-15-11-18(30(3)13-15)25(35)29-20(14(2)37-4)24-22(33)21(32)23(34)27(39-24)40-10-9-38-26(36)17-8-7-16(28)12-19(17)31/h7-8,12,14-15,18,20-24,27,31-34H,5-6,9-11,13,28H2,1-4H3,(H,29,35)/t14-,15-,18+,20-,21+,22-,23-,24-,27-/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)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate has a molecular weight of 585.72 g/mol, XLogP of 0.31, 12 rotatable bonds, 6 hydrogen bond donors, and 12 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)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate is sourced from PubChem (CID 153086406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).