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

C15H27N7O5 — CID 18485292

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

1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 18485292) has the molecular formula C15H27N7O5 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18485292
• Molecular Formula: C15H27N7O5
• Molecular Weight: 385.43 g/mol
• Exact Mass: 385.21
• IUPAC Name: 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C15H27N7O5/c16-7-11(23)21-9(3-1-5-19-15(17)18)13(25)20-8-12(24)22-6-2-4-10(22)14(26)27/h9-10H,1-8,16H2,(H,20,25)(H,21,23)(H,26,27)(H4,17,18,19)
• InChIKey: GQZXBVOGCLDRMJ-UHFFFAOYSA-N
• XLogP: -3.32
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.43
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 18485292) is 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is GQZXBVOGCLDRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O5/c16-7-11(23)21-9(3-1-5-19-15(17)18)13(25)20-8-12(24)22-6-2-4-10(22)14(26)27/h9-10H,1-8,16H2,(H,20,25)(H,21,23)(H,26,27)(H4,17,18,19).

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

1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.43 g/mol, XLogP of -3.32, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18485292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).