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

C31H50N6O9 — CID 18350378

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

6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18350378) has the molecular formula C31H50N6O9 and a molecular weight of 650.77 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18350378
• Molecular Formula: C31H50N6O9
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.36
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C31H50N6O9/c1-5-18(4)26(30(44)34-22(31(45)46)8-6-7-13-32)37-29(43)23(15-19-9-11-20(38)12-10-19)36-28(42)24(16-25(39)40)35-27(41)21(33)14-17(2)3/h9-12,17-18,21-24,26,38H,5-8,13-16,32-33H2,1-4H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,39,40)(H,45,46)
• InChIKey: NAYZHAXDZPJAEH-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 263.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	-0.02
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-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18350378) is 6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is NAYZHAXDZPJAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6O9/c1-5-18(4)26(30(44)34-22(31(45)46)8-6-7-13-32)37-29(43)23(15-19-9-11-20(38)12-10-19)36-28(42)24(16-25(39)40)35-27(41)21(33)14-17(2)3/h9-12,17-18,21-24,26,38H,5-8,13-16,32-33H2,1-4H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,39,40)(H,45,46).

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

6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 650.77 g/mol, XLogP of -0.02, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18350378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).