2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H41N7O6 — CID 22703480

About 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22703480) has the molecular formula C27H41N7O6 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 22703480
• Molecular Formula: C27H41N7O6
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.31
• IUPAC Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H41N7O6/c1-15(2)11-18(29)24(36)33-21(13-23(30)35)26(38)32-20(9-5-6-10-28)25(37)34-22(27(39)40)12-16-14-31-19-8-4-3-7-17(16)19/h3-4,7-8,14-15,18,20-22,31H,5-6,9-13,28-29H2,1-2H3,(H2,30,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40)
• InChIKey: CZPJPRJQSGHZHK-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	-0.37
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 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22703480) is 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is CZPJPRJQSGHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O6/c1-15(2)11-18(29)24(36)33-21(13-23(30)35)26(38)32-20(9-5-6-10-28)25(37)34-22(27(39)40)12-16-14-31-19-8-4-3-7-17(16)19/h3-4,7-8,14-15,18,20-22,31H,5-6,9-13,28-29H2,1-2H3,(H2,30,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40).

What are the key properties of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 559.67 g/mol, XLogP of -0.37, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22703480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).