2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C19H33N7O7 — CID 18240803

About 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18240803) has the molecular formula C19H33N7O7 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 18240803
• Molecular Formula: C19H33N7O7
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.24
• IUPAC Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N7O7/c1-10(24-15(29)11(20)4-2-8-23-19(21)22)17(31)26-9-3-5-13(26)16(30)25-12(18(32)33)6-7-14(27)28/h10-13H,2-9,20H2,1H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33)(H4,21,22,23)
• InChIKey: LEZOGCSLVIXIGZ-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	7
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-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18240803) is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is LEZOGCSLVIXIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O7/c1-10(24-15(29)11(20)4-2-8-23-19(21)22)17(31)26-9-3-5-13(26)16(30)25-12(18(32)33)6-7-14(27)28/h10-13H,2-9,20H2,1H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33)(H4,21,22,23).

What are the key properties of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 471.52 g/mol, XLogP of -2.70, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18240803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).