3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid

C37H52N6O6 — CID 159237920

About 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 159237920) has the molecular formula C37H52N6O6 and a molecular weight of 676.86 g/mol. Its IUPAC name is 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 159237920
• Molecular Formula: C37H52N6O6
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.39
• IUPAC Name: 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)C[C@@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)C1
• InChI: InChI=1S/C37H52N6O6/c1-24(2)18-28(33(45)41-30(14-8-9-16-38)35(47)42-17-15-37(40,23-42)36(48)49)21-32(44)31-20-26-12-6-7-13-27(26)22-43(31)34(46)29(39)19-25-10-4-3-5-11-25/h3-7,10-13,24,28-31H,8-9,14-23,38-40H2,1-2H3,(H,41,45)(H,48,49)/t28-,29+,30+,31-,37?/m0/s1
• InChIKey: PYRALFYIDCNCOW-QJENOJTLSA-N
• XLogP: 1.76
• TPSA: 202.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid (CID 159237920) is 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid is CC(C)C[C@@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)C1.

What is the InChIKey of 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is PYRALFYIDCNCOW-QJENOJTLSA-N. The full InChI is InChI=1S/C37H52N6O6/c1-24(2)18-28(33(45)41-30(14-8-9-16-38)35(47)42-17-15-37(40,23-42)36(48)49)21-32(44)31-20-26-12-6-7-13-27(26)22-43(31)34(46)29(39)19-25-10-4-3-5-11-25/h3-7,10-13,24,28-31H,8-9,14-23,38-40H2,1-2H3,(H,41,45)(H,48,49)/t28-,29+,30+,31-,37?/m0/s1.

What are the key properties of 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid?

3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 676.86 g/mol, XLogP of 1.76, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(2R)-6-amino-2-[[(2S)-2-[2-[(3S)-2-[(2R)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159237920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).