2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C17H32N6O8 — CID 18741639

About 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18741639) has the molecular formula C17H32N6O8 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18741639
• Molecular Formula: C17H32N6O8
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.23
• IUPAC Name: 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H32N6O8/c18-6-2-1-3-10(21-14(27)9(19)7-24)15(28)22-11(4-5-13(20)26)16(29)23-12(8-25)17(30)31/h9-12,24-25H,1-8,18-19H2,(H2,20,26)(H,21,27)(H,22,28)(H,23,29)(H,30,31)
• InChIKey: OZBBLIRLLWFOAS-UHFFFAOYSA-N
• XLogP: -4.77
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	-4.77
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 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 18741639) is 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is NCCCCC(NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is OZBBLIRLLWFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O8/c18-6-2-1-3-10(21-14(27)9(19)7-24)15(28)22-11(4-5-13(20)26)16(29)23-12(8-25)17(30)31/h9-12,24-25H,1-8,18-19H2,(H2,20,26)(H,21,27)(H,22,28)(H,23,29)(H,30,31).

What are the key properties of 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 448.48 g/mol, XLogP of -4.77, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18741639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).