4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C37H47N3O4 — CID 134816687

About 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 134816687) has the molecular formula C37H47N3O4 and a molecular weight of 597.80 g/mol. Its IUPAC name is 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• PubChem CID: 134816687
• Molecular Formula: C37H47N3O4
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.36
• IUPAC Name: 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• SMILES: CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)(c2ccccc2)CC1
• InChI: InChI=1S/C37H47N3O4/c1-25(2)23-30(38)32(41)39-21-18-37(19-22-39,28-9-7-6-8-10-28)34(44)40-20-16-31-35(3,4)29(15-17-36(31,5)24-40)26-11-13-27(14-12-26)33(42)43/h6-16,25,30H,17-24,38H2,1-5H3,(H,42,43)/t30-,36-/m1/s1
• InChIKey: QKOKMDIAHZNMNU-JRYPVQGPSA-N
• XLogP: 5.91
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The IUPAC name of 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 134816687) is 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

What is the SMILES notation for 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The canonical SMILES for 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)(c2ccccc2)CC1.

What is the InChIKey of 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The InChIKey is QKOKMDIAHZNMNU-JRYPVQGPSA-N. The full InChI is InChI=1S/C37H47N3O4/c1-25(2)23-30(38)32(41)39-21-18-37(19-22-39,28-9-7-6-8-10-28)34(44)40-20-16-31-35(3,4)29(15-17-36(31,5)24-40)26-11-13-27(14-12-26)33(42)43/h6-16,25,30H,17-24,38H2,1-5H3,(H,42,43)/t30-,36-/m1/s1.

What are the key properties of 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 597.80 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-2-[1-[(2R)-2-amino-4-methylpentanoyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 134816687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).