6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid

C24H40N6O7 — CID 18744529

About 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 18744529) has the molecular formula C24H40N6O7 and a molecular weight of 524.62 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 18744529
• Molecular Formula: C24H40N6O7
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.30
• IUPAC Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C24H40N6O7/c25-11-3-1-5-18(22(34)29-19(24(36)37)6-2-4-12-26)28-23(35)20(30-21(33)17(27)14-31)13-15-7-9-16(32)10-8-15/h7-10,17-20,31-32H,1-6,11-14,25-27H2,(H,28,35)(H,29,34)(H,30,33)(H,36,37)
• InChIKey: WBHYRICDLAERNP-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 243.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid (CID 18744529) is 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is WBHYRICDLAERNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O7/c25-11-3-1-5-18(22(34)29-19(24(36)37)6-2-4-12-26)28-23(35)20(30-21(33)17(27)14-31)13-15-7-9-16(32)10-8-15/h7-10,17-20,31-32H,1-6,11-14,25-27H2,(H,28,35)(H,29,34)(H,30,33)(H,36,37).

What are the key properties of 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 524.62 g/mol, XLogP of -1.95, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 18744529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).