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

C22H26N4O4 — CID 73352752

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

(3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 73352752) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 73352752
• Molecular Formula: C22H26N4O4
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: (3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N=C(N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C22H26N4O4/c1-12-7-16(27)8-13(2)17(12)10-18(25-22(23)24)20(28)26-11-15-6-4-3-5-14(15)9-19(26)21(29)30/h3-8,18-19,27H,9-11H2,1-2H3,(H,29,30)(H4,23,24,25)/t18-,19-/m0/s1
• InChIKey: UPXNEROFENYEAW-OALUTQOASA-N
• XLogP: 1.23
• TPSA: 142.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 73352752) is (3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

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

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

The InChIKey is UPXNEROFENYEAW-OALUTQOASA-N. The full InChI is InChI=1S/C22H26N4O4/c1-12-7-16(27)8-13(2)17(12)10-18(25-22(23)24)20(28)26-11-15-6-4-3-5-14(15)9-19(26)21(29)30/h3-8,18-19,27H,9-11H2,1-2H3,(H,29,30)(H4,23,24,25)/t18-,19-/m0/s1.

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

(3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 73352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).