(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C25H26N2O4 — CID 11796280

About (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 11796280) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 11796280
• Molecular Formula: C25H26N2O4
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.19
• IUPAC Name: (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)n1cccc1
• InChI: InChI=1S/C25H26N2O4/c1-16-11-20(28)12-17(2)21(16)14-22(26-9-5-6-10-26)24(29)27-15-19-8-4-3-7-18(19)13-23(27)25(30)31/h3-12,22-23,28H,13-15H2,1-2H3,(H,30,31)/t22-,23-/m0/s1
• InChIKey: TXZQLIIAZDRDKP-GOTSBHOMSA-N
• XLogP: 3.63
• TPSA: 82.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 11796280) is (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)n1cccc1.

What is the InChIKey of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is TXZQLIIAZDRDKP-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-11-20(28)12-17(2)21(16)14-22(26-9-5-6-10-26)24(29)27-15-19-8-4-3-7-18(19)13-23(27)25(30)31/h3-12,22-23,28H,13-15H2,1-2H3,(H,30,31)/t22-,23-/m0/s1.

What are the key properties of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 11796280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).