4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C18H32N8O8 — CID 18265258

About 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18265258) has the molecular formula C18H32N8O8 and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18265258
• Molecular Formula: C18H32N8O8
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.23
• IUPAC Name: 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H32N8O8/c19-9(3-6-14(29)30)15(31)24-8-13(28)25-10(2-1-7-23-18(21)22)16(32)26-11(17(33)34)4-5-12(20)27/h9-11H,1-8,19H2,(H2,20,27)(H,24,31)(H,25,28)(H,26,32)(H,29,30)(H,33,34)(H4,21,22,23)
• InChIKey: HADBEGUOXFODOP-UHFFFAOYSA-N
• XLogP: -4.33
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	9
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 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18265258) is 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is HADBEGUOXFODOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N8O8/c19-9(3-6-14(29)30)15(31)24-8-13(28)25-10(2-1-7-23-18(21)22)16(32)26-11(17(33)34)4-5-12(20)27/h9-11H,1-8,19H2,(H2,20,27)(H,24,31)(H,25,28)(H,26,32)(H,29,30)(H,33,34)(H4,21,22,23).

What are the key properties of 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 488.50 g/mol, XLogP of -4.33, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).