5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C17H31N7O7 — CID 18305131

About 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18305131) has the molecular formula C17H31N7O7 and a molecular weight of 445.48 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18305131
• Molecular Formula: C17H31N7O7
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.23
• IUPAC Name: 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H31N7O7/c18-6-2-1-3-9(19)15(28)22-8-14(27)23-11(7-13(21)26)16(29)24-10(17(30)31)4-5-12(20)25/h9-11H,1-8,18-19H2,(H2,20,25)(H2,21,26)(H,22,28)(H,23,27)(H,24,29)(H,30,31)
• InChIKey: NCMLDTRLVFTUHV-UHFFFAOYSA-N
• XLogP: -4.25
• TPSA: 262.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	-4.25
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 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 18305131) is 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is NCMLDTRLVFTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O7/c18-6-2-1-3-9(19)15(28)22-8-14(27)23-11(7-13(21)26)16(29)24-10(17(30)31)4-5-12(20)25/h9-11H,1-8,18-19H2,(H2,20,25)(H2,21,26)(H,22,28)(H,23,27)(H,24,29)(H,30,31).

What are the key properties of 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 445.48 g/mol, XLogP of -4.25, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18305131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).