2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H26N8O4 — CID 18218278

About 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18218278) has the molecular formula C15H26N8O4 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18218278
• Molecular Formula: C15H26N8O4
• Molecular Weight: 382.43 g/mol
• Exact Mass: 382.21
• IUPAC Name: 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C15H26N8O4/c1-8(16)12(24)22-10(3-2-4-20-15(17)18)13(25)23-11(14(26)27)5-9-6-19-7-21-9/h6-8,10-11H,2-5,16H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)
• InChIKey: KVWLTGNCJYDJET-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 214.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.43
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18218278) is 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is KVWLTGNCJYDJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N8O4/c1-8(16)12(24)22-10(3-2-4-20-15(17)18)13(25)23-11(14(26)27)5-9-6-19-7-21-9/h6-8,10-11H,2-5,16H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20).

What are the key properties of 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 382.43 g/mol, XLogP of -2.59, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18218278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).