1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C21H39N9O6 — CID 22652710

About 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22652710) has the molecular formula C21H39N9O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22652710
• Molecular Formula: C21H39N9O6
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.30
• IUPAC Name: 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H39N9O6/c22-8-2-1-5-14(19(34)30-10-4-7-15(30)20(35)36)29-18(33)13(6-3-9-27-21(25)26)28-17(32)12(23)11-16(24)31/h12-15H,1-11,22-23H2,(H2,24,31)(H,28,32)(H,29,33)(H,35,36)(H4,25,26,27)
• InChIKey: IWSWMDIIMCMYFL-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 275.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	8
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-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 22652710) is 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IWSWMDIIMCMYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N9O6/c22-8-2-1-5-14(19(34)30-10-4-7-15(30)20(35)36)29-18(33)13(6-3-9-27-21(25)26)28-17(32)12(23)11-16(24)31/h12-15H,1-11,22-23H2,(H2,24,31)(H,28,32)(H,29,33)(H,35,36)(H4,25,26,27).

What are the key properties of 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of -3.58, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22652710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).