2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

C18H35N7O8 — CID 22650826

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22650826) has the molecular formula C18H35N7O8 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 22650826
• Molecular Formula: C18H35N7O8
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.25
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(C)O)C(=O)O
• InChI: InChI=1S/C18H35N7O8/c1-7(26)11(23-14(29)10(19)5-4-6-22-18(20)21)15(30)24-12(8(2)27)16(31)25-13(9(3)28)17(32)33/h7-13,26-28H,4-6,19H2,1-3H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33)(H4,20,21,22)
• InChIKey: LJQMHRNOUVFHIN-UHFFFAOYSA-N
• XLogP: -4.95
• TPSA: 275.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 22650826) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is LJQMHRNOUVFHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O8/c1-7(26)11(23-14(29)10(19)5-4-6-22-18(20)21)15(30)24-12(8(2)27)16(31)25-13(9(3)28)17(32)33/h7-13,26-28H,4-6,19H2,1-3H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33)(H4,20,21,22).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 477.52 g/mol, XLogP of -4.95, 14 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22650826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).