2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C48H58N6O6 — CID 46865212

About 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 46865212) has the molecular formula C48H58N6O6 and a molecular weight of 815.03 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 46865212
• Molecular Formula: C48H58N6O6
• Molecular Weight: 815.03 g/mol
• Exact Mass: 814.44
• IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCC/C=C/CCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
• InChI: InChI=1S/C48H58N6O6/c1-29-19-37(55)20-30(2)39(29)25-41(49)47(59)53-27-35-15-9-7-13-33(35)23-43(53)45(57)51-17-11-5-6-12-18-52-46(58)44-24-34-14-8-10-16-36(34)28-54(44)48(60)42(50)26-40-31(3)21-38(56)22-32(40)4/h5-10,13-16,19-22,41-44,55-56H,11-12,17-18,23-28,49-50H2,1-4H3,(H,51,57)(H,52,58)/b6-5+/t41-,42-,43?,44?/m0/s1
• InChIKey: QUUTWUNCRLZYFR-BJWJBQKYSA-N
• XLogP: 4.25
• TPSA: 191.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.03
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 46865212) is 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCC/C=C/CCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.

What is the InChIKey of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is QUUTWUNCRLZYFR-BJWJBQKYSA-N. The full InChI is InChI=1S/C48H58N6O6/c1-29-19-37(55)20-30(2)39(29)25-41(49)47(59)53-27-35-15-9-7-13-33(35)23-43(53)45(57)51-17-11-5-6-12-18-52-46(58)44-24-34-14-8-10-16-36(34)28-54(44)48(60)42(50)26-40-31(3)21-38(56)22-32(40)4/h5-10,13-16,19-22,41-44,55-56H,11-12,17-18,23-28,49-50H2,1-4H3,(H,51,57)(H,52,58)/b6-5+/t41-,42-,43?,44?/m0/s1.

What are the key properties of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 815.03 g/mol, XLogP of 4.25, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 46865212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).