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

C24H39N5O7 — CID 18297767

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

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 18297767) has the molecular formula C24H39N5O7 and a molecular weight of 509.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 18297767
• Molecular Formula: C24H39N5O7
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.28
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C24H39N5O7/c1-3-14(2)20(26)23(34)29-19(13-30)22(33)28-18(12-15-7-9-16(31)10-8-15)21(32)27-17(24(35)36)6-4-5-11-25/h7-10,14,17-20,30-31H,3-6,11-13,25-26H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)
• InChIKey: JLUSHECCXFCNRT-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	8
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-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 18297767) is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is JLUSHECCXFCNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O7/c1-3-14(2)20(26)23(34)29-19(13-30)22(33)28-18(12-15-7-9-16(31)10-8-15)21(32)27-17(24(35)36)6-4-5-11-25/h7-10,14,17-20,30-31H,3-6,11-13,25-26H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36).

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

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 509.60 g/mol, XLogP of -1.03, 16 rotatable bonds, 8 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-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18297767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).