6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C31H40N6O7 — CID 22698130

About 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 22698130) has the molecular formula C31H40N6O7 and a molecular weight of 608.70 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 22698130
• Molecular Formula: C31H40N6O7
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.30
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C31H40N6O7/c32-15-7-6-12-24(31(43)44)35-30(42)26(17-20-18-34-23-11-5-4-10-21(20)23)37-29(41)25(16-19-8-2-1-3-9-19)36-28(40)22(33)13-14-27(38)39/h1-5,8-11,18,22,24-26,34H,6-7,12-17,32-33H2,(H,35,42)(H,36,40)(H,37,41)(H,38,39)(H,43,44)
• InChIKey: LICXNOJYQICMEU-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	0.81
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-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 22698130) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is LICXNOJYQICMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O7/c32-15-7-6-12-24(31(43)44)35-30(42)26(17-20-18-34-23-11-5-4-10-21(20)23)37-29(41)25(16-19-8-2-1-3-9-19)36-28(40)22(33)13-14-27(38)39/h1-5,8-11,18,22,24-26,34H,6-7,12-17,32-33H2,(H,35,42)(H,36,40)(H,37,41)(H,38,39)(H,43,44).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 608.70 g/mol, XLogP of 0.81, 18 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-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 22698130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).