2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H35N3O7 — CID 57179706

About 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 57179706) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 57179706
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)CNCCCC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C28H35N3O7/c32-25(33)17-29-15-7-6-12-22(30-23(27(35)36)14-13-19-8-2-1-3-9-19)26(34)31-18-21-11-5-4-10-20(21)16-24(31)28(37)38/h1-5,8-11,22-24,29-30H,6-7,12-18H2,(H,32,33)(H,35,36)(H,37,38)/t22-,23?,24?/m0/s1
• InChIKey: BVGAXFMVKKWFMK-BOMBAVFCSA-N
• XLogP: 1.91
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	1.91
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 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 57179706) is 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)CNCCCC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O.

What is the InChIKey of 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is BVGAXFMVKKWFMK-BOMBAVFCSA-N. The full InChI is InChI=1S/C28H35N3O7/c32-25(33)17-29-15-7-6-12-22(30-23(27(35)36)14-13-19-8-2-1-3-9-19)26(34)31-18-21-11-5-4-10-20(21)16-24(31)28(37)38/h1-5,8-11,22-24,29-30H,6-7,12-18H2,(H,32,33)(H,35,36)(H,37,38)/t22-,23?,24?/m0/s1.

What are the key properties of 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 525.60 g/mol, XLogP of 1.91, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 57179706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).