1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C21H38N8O6 — CID 18241523

About 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18241523) has the molecular formula C21H38N8O6 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18241523
• Molecular Formula: C21H38N8O6
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.29
• IUPAC Name: 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H38N8O6/c1-11(2)9-14(19(33)29-8-4-6-15(29)20(34)35)28-18(32)13(10-16(23)30)27-17(31)12(22)5-3-7-26-21(24)25/h11-15H,3-10,22H2,1-2H3,(H2,23,30)(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26)
• InChIKey: OJVPAJNDPYLVDI-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 249.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	-2.67
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 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18241523) is 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is OJVPAJNDPYLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O6/c1-11(2)9-14(19(33)29-8-4-6-15(29)20(34)35)28-18(32)13(10-16(23)30)27-17(31)12(22)5-3-7-26-21(24)25/h11-15H,3-10,22H2,1-2H3,(H2,23,30)(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26).

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

1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of -2.67, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18241523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).