methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate

C25H29NO9S — CID 165366409

About methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 165366409) has the molecular formula C25H29NO9S and a molecular weight of 519.57 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 165366409
• Molecular Formula: C25H29NO9S
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.16
• IUPAC Name: methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
• InChI: InChI=1S/C25H29NO9S/c1-12(24(32)26-7-3-4-15(26)25(33)34-2)11-36-23-20-18(30)9-14(27)10-19(20)35-22(21(23)31)13-5-6-16(28)17(29)8-13/h5-6,8-10,12,15,21-23,27-31H,3-4,7,11H2,1-2H3/t12-,15+,21+,22-,23+/m1/s1
• InChIKey: MCFZJUNJSIJZCS-AONBHQCYSA-N
• XLogP: 2.58
• TPSA: 156.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate (CID 165366409) is methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O.

What is the InChIKey of methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is MCFZJUNJSIJZCS-AONBHQCYSA-N. The full InChI is InChI=1S/C25H29NO9S/c1-12(24(32)26-7-3-4-15(26)25(33)34-2)11-36-23-20-18(30)9-14(27)10-19(20)35-22(21(23)31)13-5-6-16(28)17(29)8-13/h5-6,8-10,12,15,21-23,27-31H,3-4,7,11H2,1-2H3/t12-,15+,21+,22-,23+/m1/s1.

What are the key properties of methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 519.57 g/mol, XLogP of 2.58, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 165366409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).