2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C16H30N8O6 — CID 18233395

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 18233395) has the molecular formula C16H30N8O6 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 18233395
• Molecular Formula: C16H30N8O6
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.23
• IUPAC Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C16H30N8O6/c1-7(17)12(26)24-10(6-11(18)25)14(28)23-9(4-3-5-21-16(19)20)13(27)22-8(2)15(29)30/h7-10H,3-6,17H2,1-2H3,(H2,18,25)(H,22,27)(H,23,28)(H,24,26)(H,29,30)(H4,19,20,21)
• InChIKey: PHNGIEOHXGVYAQ-UHFFFAOYSA-N
• XLogP: -4.18
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 18233395) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The InChIKey is PHNGIEOHXGVYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O6/c1-7(17)12(26)24-10(6-11(18)25)14(28)23-9(4-3-5-21-16(19)20)13(27)22-8(2)15(29)30/h7-10H,3-6,17H2,1-2H3,(H2,18,25)(H,22,27)(H,23,28)(H,24,26)(H,29,30)(H4,19,20,21).

What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 430.47 g/mol, XLogP of -4.18, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18233395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).