2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid

C19H34N8O8 — CID 22700974

About 2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 22700974) has the molecular formula C19H34N8O8 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 22700974
• Molecular Formula: C19H34N8O8
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H34N8O8/c1-9(15(31)27-12(18(34)35)5-7-14(29)30)25-17(33)11(3-2-8-24-19(22)23)26-16(32)10(20)4-6-13(21)28/h9-12H,2-8,20H2,1H3,(H2,21,28)(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,22,23,24)
• InChIKey: JBPFRGZAABZUPH-UHFFFAOYSA-N
• XLogP: -3.94
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	-3.94
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]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid (CID 22700974) is 2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid.

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

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

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

The InChIKey is JBPFRGZAABZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N8O8/c1-9(15(31)27-12(18(34)35)5-7-14(29)30)25-17(33)11(3-2-8-24-19(22)23)26-16(32)10(20)4-6-13(21)28/h9-12H,2-8,20H2,1H3,(H2,21,28)(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,22,23,24).

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

2-[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 502.53 g/mol, XLogP of -3.94, 17 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]propanoylamino]pentanedioic acid is sourced from PubChem (CID 22700974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).