5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid

C21H39N11O6 — CID 22657683

About 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 22657683) has the molecular formula C21H39N11O6 and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid
• PubChem CID: 22657683
• Molecular Formula: C21H39N11O6
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.31
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid
• SMILES: NC(=O)CC(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H39N11O6/c22-11(10-15(23)33)18(36)32-9-3-6-14(32)17(35)30-12(4-1-7-28-20(24)25)16(34)31-13(19(37)38)5-2-8-29-21(26)27/h11-14H,1-10,22H2,(H2,23,33)(H,30,35)(H,31,34)(H,37,38)(H4,24,25,28)(H4,26,27,29)
• InChIKey: SDUZTISZJBHXAX-UHFFFAOYSA-N
• XLogP: -4.66
• TPSA: 313.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	-4.66
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 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid (CID 22657683) is 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid is NC(=O)CC(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid?

The InChIKey is SDUZTISZJBHXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N11O6/c22-11(10-15(23)33)18(36)32-9-3-6-14(32)17(35)30-12(4-1-7-28-20(24)25)16(34)31-13(19(37)38)5-2-8-29-21(26)27/h11-14H,1-10,22H2,(H2,23,33)(H,30,35)(H,31,34)(H,37,38)(H4,24,25,28)(H4,26,27,29).

What are the key properties of 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 541.61 g/mol, XLogP of -4.66, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 22657683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).