4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C22H39N7O9 — CID 18264642

About 4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18264642) has the molecular formula C22H39N7O9 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18264642
• Molecular Formula: C22H39N7O9
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.28
• IUPAC Name: 4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H39N7O9/c1-11(2)10-15(20(36)28-14(21(37)38)4-3-9-26-22(24)25)29-19(35)13(6-8-17(32)33)27-18(34)12(23)5-7-16(30)31/h11-15H,3-10,23H2,1-2H3,(H,27,34)(H,28,36)(H,29,35)(H,30,31)(H,32,33)(H,37,38)(H4,24,25,26)
• InChIKey: DZXJPOLOZGJQCW-UHFFFAOYSA-N
• XLogP: -2.32
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	-2.32
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-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18264642) is 4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is DZXJPOLOZGJQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O9/c1-11(2)10-15(20(36)28-14(21(37)38)4-3-9-26-22(24)25)29-19(35)13(6-8-17(32)33)27-18(34)12(23)5-7-16(30)31/h11-15H,3-10,23H2,1-2H3,(H,27,34)(H,28,36)(H,29,35)(H,30,31)(H,32,33)(H,37,38)(H4,24,25,26).

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

4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 545.59 g/mol, XLogP of -2.32, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18264642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).