methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate

C23H26N2O8S2 — CID 86585055

About methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate

methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 86585055) has the molecular formula C23H26N2O8S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate
• PubChem CID: 86585055
• Molecular Formula: C23H26N2O8S2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.11
• IUPAC Name: methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](S)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
• InChI: InChI=1S/C23H26N2O8S2/c1-32-22(28)17-5-3-4-6-20(17)35(30,31)25-13-16(34)12-19(25)21(27)24-18(23(29)33-2)11-14-7-9-15(26)10-8-14/h3-10,16,18-19,26,34H,11-13H2,1-2H3,(H,24,27)/t16-,18-,19-/m0/s1
• InChIKey: YMLBYYVGJNEOQU-WDSOQIARSA-N
• XLogP: 1.14
• TPSA: 139.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate?

The IUPAC name of methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate (CID 86585055) is methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate.

What is the SMILES notation for methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate?

The canonical SMILES for methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](S)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC.

What is the InChIKey of methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate?

The InChIKey is YMLBYYVGJNEOQU-WDSOQIARSA-N. The full InChI is InChI=1S/C23H26N2O8S2/c1-32-22(28)17-5-3-4-6-20(17)35(30,31)25-13-16(34)12-19(25)21(27)24-18(23(29)33-2)11-14-7-9-15(26)10-8-14/h3-10,16,18-19,26,34H,11-13H2,1-2H3,(H,24,27)/t16-,18-,19-/m0/s1.

What are the key properties of methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate?

methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 522.60 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 86585055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).