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

C18H33N5O7 — CID 18294278

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

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 18294278) has the molecular formula C18H33N5O7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 18294278
• Molecular Formula: C18H33N5O7
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.24
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H33N5O7/c1-3-10(2)15(20)17(28)21-9-13(24)22-12(8-14(25)26)16(27)23-11(18(29)30)6-4-5-7-19/h10-12,15H,3-9,19-20H2,1-2H3,(H,21,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30)
• InChIKey: MDPBWVRIPYIYBM-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	-1.87
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-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 18294278) is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is MDPBWVRIPYIYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7/c1-3-10(2)15(20)17(28)21-9-13(24)22-12(8-14(25)26)16(27)23-11(18(29)30)6-4-5-7-19/h10-12,15H,3-9,19-20H2,1-2H3,(H,21,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30).

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

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 431.49 g/mol, XLogP of -1.87, 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-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18294278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).