4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C16H29N7O7 — CID 18489113

About 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18489113) has the molecular formula C16H29N7O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18489113
• Molecular Formula: C16H29N7O7
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.21
• IUPAC Name: 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H29N7O7/c17-4-2-1-3-8(21-13(26)7-18)14(27)22-9(5-11(19)24)15(28)23-10(16(29)30)6-12(20)25/h8-10H,1-7,17-18H2,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,23,28)(H,29,30)
• InChIKey: QKEQUWULZBKJOZ-UHFFFAOYSA-N
• XLogP: -4.64
• TPSA: 262.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-4.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 18489113) is 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is QKEQUWULZBKJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O7/c17-4-2-1-3-8(21-13(26)7-18)14(27)22-9(5-11(19)24)15(28)23-10(16(29)30)6-12(20)25/h8-10H,1-7,17-18H2,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,23,28)(H,29,30).

What are the key properties of 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 431.45 g/mol, XLogP of -4.64, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18489113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).