3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C30H40N2O5 — CID 87545481

About 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 87545481) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
• PubChem CID: 87545481
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
• SMILES: CCCCC(C)(C)C(=O)N1Cc2cc(CCC(=O)O)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C
• InChI: InChI=1S/C30H40N2O5/c1-7-8-13-30(5,6)29(37)32-17-23-15-21(10-12-26(33)34)9-11-22(23)16-25(32)28(36)31-24-14-18(2)27(35)20(4)19(24)3/h9,11,14-15,25,35H,7-8,10,12-13,16-17H2,1-6H3,(H,31,36)(H,33,34)/t25-/m0/s1
• InChIKey: MWINXOCLIUMSIE-VWLOTQADSA-N
• XLogP: 5.44
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?

The IUPAC name of 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 87545481) is 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

What is the SMILES notation for 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?

The canonical SMILES for 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCCCC(C)(C)C(=O)N1Cc2cc(CCC(=O)O)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.

What is the InChIKey of 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?

The InChIKey is MWINXOCLIUMSIE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-7-8-13-30(5,6)29(37)32-17-23-15-21(10-12-26(33)34)9-11-22(23)16-25(32)28(36)31-24-14-18(2)27(35)20(4)19(24)3/h9,11,14-15,25,35H,7-8,10,12-13,16-17H2,1-6H3,(H,31,36)(H,33,34)/t25-/m0/s1.

What are the key properties of 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?

3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 508.66 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 87545481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).