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

C24H36N6O7 — CID 18744230

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

6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18744230) has the molecular formula C24H36N6O7 and a molecular weight of 520.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18744230
• Molecular Formula: C24H36N6O7
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.26
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C24H36N6O7/c1-13(32)20(23(35)28-18(24(36)37)8-4-5-9-25)30-22(34)19(29-21(33)16(26)12-31)10-14-11-27-17-7-3-2-6-15(14)17/h2-3,6-7,11,13,16,18-20,27,31-32H,4-5,8-10,12,25-26H2,1H3,(H,28,35)(H,29,33)(H,30,34)(H,36,37)
• InChIKey: SUDDFFKEOLCMFL-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 232.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	9
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 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18744230) is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is SUDDFFKEOLCMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O7/c1-13(32)20(23(35)28-18(24(36)37)8-4-5-9-25)30-22(34)19(29-21(33)16(26)12-31)10-14-11-27-17-7-3-2-6-15(14)17/h2-3,6-7,11,13,16,18-20,27,31-32H,4-5,8-10,12,25-26H2,1H3,(H,28,35)(H,29,33)(H,30,34)(H,36,37).

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

6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 520.59 g/mol, XLogP of -1.92, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18744230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).