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

C20H34N8O8 — CID 18263286

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

1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18263286) has the molecular formula C20H34N8O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18263286
• Molecular Formula: C20H34N8O8
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.25
• IUPAC Name: 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C20H34N8O8/c21-10(5-6-15(30)31)16(32)27-12(9-14(22)29)17(33)26-11(3-1-7-25-20(23)24)18(34)28-8-2-4-13(28)19(35)36/h10-13H,1-9,21H2,(H2,22,29)(H,26,33)(H,27,32)(H,30,31)(H,35,36)(H4,23,24,25)
• InChIKey: AYBONAFQVPGRIX-UHFFFAOYSA-N
• XLogP: -3.85
• TPSA: 286.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	-3.85
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-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 18263286) is 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is AYBONAFQVPGRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O8/c21-10(5-6-15(30)31)16(32)27-12(9-14(22)29)17(33)26-11(3-1-7-25-20(23)24)18(34)28-8-2-4-13(28)19(35)36/h10-13H,1-9,21H2,(H2,22,29)(H,26,33)(H,27,32)(H,30,31)(H,35,36)(H4,23,24,25).

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

1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.54 g/mol, XLogP of -3.85, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18263286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).