5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid

C18H32N8O6 — CID 18482495

About 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid (PubChem CID 18482495) has the molecular formula C18H32N8O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 18482495
• Molecular Formula: C18H32N8O6
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.24
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H32N8O6/c19-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)24-9-14(28)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,29)(H,25,28)(H,31,32)(H4,21,22,23)
• InChIKey: GJZSGIVDCBKARZ-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 249.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	-3.69
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 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid (CID 18482495) is 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid is NC(=O)CCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is GJZSGIVDCBKARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N8O6/c19-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)24-9-14(28)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,29)(H,25,28)(H,31,32)(H4,21,22,23).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 456.50 g/mol, XLogP of -3.69, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 18482495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).