(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide

C34H34N2O7 — CID 125428648

About (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide (PubChem CID 125428648) has the molecular formula C34H34N2O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
• PubChem CID: 125428648
• Molecular Formula: C34H34N2O7
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.24
• IUPAC Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
• SMILES: COc1ccc([C@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C34H34N2O7/c1-19-15-29(38)33(40)34(43-19)25(22-11-14-28(37)30(16-22)42-4)17-31(39)35-18-26(21-9-12-23(41-3)13-10-21)32-20(2)36-27-8-6-5-7-24(27)32/h5-16,25-26,36-37,40H,17-18H2,1-4H3,(H,35,39)/t25-,26-/m0/s1
• InChIKey: SBYASFLHDOUHIR-UIOOFZCWSA-N
• XLogP: 5.64
• TPSA: 134.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide?

The IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide (CID 125428648) is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide.

What is the SMILES notation for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide?

The canonical SMILES for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide is COc1ccc([C@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide?

The InChIKey is SBYASFLHDOUHIR-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H34N2O7/c1-19-15-29(38)33(40)34(43-19)25(22-11-14-28(37)30(16-22)42-4)17-31(39)35-18-26(21-9-12-23(41-3)13-10-21)32-20(2)36-27-8-6-5-7-24(27)32/h5-16,25-26,36-37,40H,17-18H2,1-4H3,(H,35,39)/t25-,26-/m0/s1.

What are the key properties of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide?

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 582.65 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 125428648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).