4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid

C17H30N8O6 — CID 18246214

About 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18246214) has the molecular formula C17H30N8O6 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18246214
• Molecular Formula: C17H30N8O6
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.23
• IUPAC Name: 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H30N8O6/c18-9(3-1-5-22-17(20)21)15(29)25-6-2-4-11(25)14(28)23-8-13(27)24-10(16(30)31)7-12(19)26/h9-11H,1-8,18H2,(H2,19,26)(H,23,28)(H,24,27)(H,30,31)(H4,20,21,22)
• InChIKey: UKNDXAOWNIZCEE-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 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 18246214) is 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?

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

What are the key properties of 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic 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 4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).