6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C30H38N6O7 — CID 19947297

About 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 19947297) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 19947297
• Molecular Formula: C30H38N6O7
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.28
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C30H38N6O7/c31-13-7-6-12-23(30(42)43)34-29(41)25(16-26(37)38)36-28(40)24(14-18-8-2-1-3-9-18)35-27(39)21(32)15-19-17-33-22-11-5-4-10-20(19)22/h1-5,8-11,17,21,23-25,33H,6-7,12-16,31-32H2,(H,34,41)(H,35,39)(H,36,40)(H,37,38)(H,42,43)
• InChIKey: DNGRBWUOHNLGLD-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 19947297) is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The InChIKey is DNGRBWUOHNLGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7/c31-13-7-6-12-23(30(42)43)34-29(41)25(16-26(37)38)36-28(40)24(14-18-8-2-1-3-9-18)35-27(39)21(32)15-19-17-33-22-11-5-4-10-20(19)22/h1-5,8-11,17,21,23-25,33H,6-7,12-16,31-32H2,(H,34,41)(H,35,39)(H,36,40)(H,37,38)(H,42,43).

What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 594.67 g/mol, XLogP of 0.42, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 19947297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).