2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

C18H34N8O7 — CID 22701288

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 22701288) has the molecular formula C18H34N8O7 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• PubChem CID: 22701288
• Molecular Formula: C18H34N8O7
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.26
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(C)O)C(=O)O
• InChI: InChI=1S/C18H34N8O7/c1-8(17(32)33)24-16(31)13(9(2)27)26-15(30)11(4-3-7-23-18(21)22)25-14(29)10(19)5-6-12(20)28/h8-11,13,27H,3-7,19H2,1-2H3,(H2,20,28)(H,24,31)(H,25,29)(H,26,30)(H,32,33)(H4,21,22,23)
• InChIKey: JMMOCZRGVWFYNT-UHFFFAOYSA-N
• XLogP: -4.43
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 22701288) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

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

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

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The InChIKey is JMMOCZRGVWFYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N8O7/c1-8(17(32)33)24-16(31)13(9(2)27)26-15(30)11(4-3-7-23-18(21)22)25-14(29)10(19)5-6-12(20)28/h8-11,13,27H,3-7,19H2,1-2H3,(H2,20,28)(H,24,31)(H,25,29)(H,26,30)(H,32,33)(H4,21,22,23).

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

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 474.52 g/mol, XLogP of -4.43, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 22701288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).