6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C31H51N7O8 — CID 19045046

About 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 19045046) has the molecular formula C31H51N7O8 and a molecular weight of 649.79 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 19045046
• Molecular Formula: C31H51N7O8
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.38
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C31H51N7O8/c1-3-19(2)26(30(44)36-23(31(45)46)14-8-10-16-33)38-28(42)22(13-7-9-15-32)35-29(43)24(17-20-11-5-4-6-12-20)37-27(41)21(34)18-25(39)40/h4-6,11-12,19,21-24,26H,3,7-10,13-18,32-34H2,1-2H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H,39,40)(H,45,46)
• InChIKey: PZCZBRDEXXDRGZ-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 269.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	-0.64
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-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 19045046) is 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is PZCZBRDEXXDRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N7O8/c1-3-19(2)26(30(44)36-23(31(45)46)14-8-10-16-33)38-28(42)22(13-7-9-15-32)35-29(43)24(17-20-11-5-4-6-12-20)37-27(41)21(34)18-25(39)40/h4-6,11-12,19,21-24,26H,3,7-10,13-18,32-34H2,1-2H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H,39,40)(H,45,46).

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

6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 649.79 g/mol, XLogP of -0.64, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 19045046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).