(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid

C34H39FN4O6 — CID 24822285

About (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid

(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid (PubChem CID 24822285) has the molecular formula C34H39FN4O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid
• PubChem CID: 24822285
• Molecular Formula: C34H39FN4O6
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.29
• IUPAC Name: (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc([18F])cc1)C(=O)O
• InChI: InChI=1S/C34H39FN4O6/c1-20-15-26(40)16-21(2)27(20)18-28(36)33(43)39-19-24-8-4-3-7-23(24)17-30(39)32(42)37-14-6-5-9-29(34(44)45)38-31(41)22-10-12-25(35)13-11-22/h3-4,7-8,10-13,15-16,28-30,40H,5-6,9,14,17-19,36H2,1-2H3,(H,37,42)(H,38,41)(H,44,45)/t28-,29-,30-/m0/s1/i35-1
• InChIKey: DDQFJPGOPGFERI-IFPHSVSTSA-N
• XLogP: 3.14
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid?

The IUPAC name of (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid (CID 24822285) is (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc([18F])cc1)C(=O)O.

What is the InChIKey of (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid?

The InChIKey is DDQFJPGOPGFERI-IFPHSVSTSA-N. The full InChI is InChI=1S/C34H39FN4O6/c1-20-15-26(40)16-21(2)27(20)18-28(36)33(43)39-19-24-8-4-3-7-23(24)17-30(39)32(42)37-14-6-5-9-29(34(44)45)38-31(41)22-10-12-25(35)13-11-22/h3-4,7-8,10-13,15-16,28-30,40H,5-6,9,14,17-19,36H2,1-2H3,(H,37,42)(H,38,41)(H,44,45)/t28-,29-,30-/m0/s1/i35-1.

What are the key properties of (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid?

(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid has a molecular weight of 617.71 g/mol, XLogP of 3.14, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 24822285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).