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

C17H30N8O6 — CID 18485195

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

1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18485195) has the molecular formula C17H30N8O6 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18485195
• Molecular Formula: C17H30N8O6
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.23
• IUPAC Name: 1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C17H30N8O6/c18-8-13(27)23-9(3-1-5-22-17(20)21)14(28)24-10(7-12(19)26)15(29)25-6-2-4-11(25)16(30)31/h9-11H,1-8,18H2,(H2,19,26)(H,23,27)(H,24,28)(H,30,31)(H4,20,21,22)
• InChIKey: BCZULIZQSILSKY-UHFFFAOYSA-N
• XLogP: -4.08
• TPSA: 249.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	-4.08
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-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 18485195) is 1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is BCZULIZQSILSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O6/c18-8-13(27)23-9(3-1-5-22-17(20)21)14(28)24-10(7-12(19)26)15(29)25-6-2-4-11(25)16(30)31/h9-11H,1-8,18H2,(H2,19,26)(H,23,27)(H,24,28)(H,30,31)(H4,20,21,22).

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

1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of -4.08, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18485195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).