2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid

C13H24N6O6 — CID 163422398

About 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid

2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 163422398) has the molecular formula C13H24N6O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
• PubChem CID: 163422398
• Molecular Formula: C13H24N6O6
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.18
• IUPAC Name: 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
• SMILES: COC(=O)CC(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C13H24N6O6/c1-25-10(21)5-8(12(23)24)19-9(20)6-18-11(22)7(14)3-2-4-17-13(15)16/h7-8H,2-6,14H2,1H3,(H,18,22)(H,19,20)(H,23,24)(H4,15,16,17)
• InChIKey: AJNSQYVAGNMIRO-UHFFFAOYSA-N
• XLogP: -3.38
• TPSA: 212.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	6
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-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?

The IUPAC name of 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 163422398) is 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid.

What is the SMILES notation for 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?

The canonical SMILES for 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)CC(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?

The InChIKey is AJNSQYVAGNMIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O6/c1-25-10(21)5-8(12(23)24)19-9(20)6-18-11(22)7(14)3-2-4-17-13(15)16/h7-8H,2-6,14H2,1H3,(H,18,22)(H,19,20)(H,23,24)(H4,15,16,17).

What are the key properties of 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?

2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 360.37 g/mol, XLogP of -3.38, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 163422398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).