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

C23H37N5O6 — CID 18301682

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

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18301682) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18301682
• Molecular Formula: C23H37N5O6
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.27
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C23H37N5O6/c1-14(2)11-17(25)21(31)28-19(12-15-6-8-16(29)9-7-15)22(32)26-13-20(30)27-18(23(33)34)5-3-4-10-24/h6-9,14,17-19,29H,3-5,10-13,24-25H2,1-2H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: FNHDFJHYBJCMIB-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
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-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid (CID 18301682) is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid.

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

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

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

The InChIKey is FNHDFJHYBJCMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-14(2)11-17(25)21(31)28-19(12-15-6-8-16(29)9-7-15)22(32)26-13-20(30)27-18(23(33)34)5-3-4-10-24/h6-9,14,17-19,29H,3-5,10-13,24-25H2,1-2H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34).

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

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 479.58 g/mol, XLogP of -0.39, 15 rotatable bonds, 7 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-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18301682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).