1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C22H41N11O6 — CID 22701003

About 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22701003) has the molecular formula C22H41N11O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22701003
• Molecular Formula: C22H41N11O6
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.32
• IUPAC Name: 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H41N11O6/c23-12(7-8-16(24)34)17(35)31-13(4-1-9-29-21(25)26)18(36)32-14(5-2-10-30-22(27)28)19(37)33-11-3-6-15(33)20(38)39/h12-15H,1-11,23H2,(H2,24,34)(H,31,35)(H,32,36)(H,38,39)(H4,25,26,29)(H4,27,28,30)
• InChIKey: GTBHTHQOHDOMIM-UHFFFAOYSA-N
• XLogP: -4.27
• TPSA: 313.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	-4.27
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 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 22701003) is 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is GTBHTHQOHDOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N11O6/c23-12(7-8-16(24)34)17(35)31-13(4-1-9-29-21(25)26)18(36)32-14(5-2-10-30-22(27)28)19(37)33-11-3-6-15(33)20(38)39/h12-15H,1-11,23H2,(H2,24,34)(H,31,35)(H,32,36)(H,38,39)(H4,25,26,29)(H4,27,28,30).

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

1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of -4.27, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22701003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).