5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

C19H33N9O9 — CID 22654115

About 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (PubChem CID 22654115) has the molecular formula C19H33N9O9 and a molecular weight of 531.53 g/mol. Its IUPAC name is 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 22654115
• Molecular Formula: C19H33N9O9
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.24
• IUPAC Name: 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H33N9O9/c20-8(6-12(21)29)15(33)26-9(3-4-14(31)32)16(34)28-11(7-13(22)30)17(35)27-10(18(36)37)2-1-5-25-19(23)24/h8-11H,1-7,20H2,(H2,21,29)(H2,22,30)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37)(H4,23,24,25)
• InChIKey: VYPILGGYXFMBDK-UHFFFAOYSA-N
• XLogP: -5.48
• TPSA: 338.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (CID 22654115) is 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

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

What is the InChIKey of 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The InChIKey is VYPILGGYXFMBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N9O9/c20-8(6-12(21)29)15(33)26-9(3-4-14(31)32)16(34)28-11(7-13(22)30)17(35)27-10(18(36)37)2-1-5-25-19(23)24/h8-11H,1-7,20H2,(H2,21,29)(H2,22,30)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37)(H4,23,24,25).

What are the key properties of 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid has a molecular weight of 531.53 g/mol, XLogP of -5.48, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22654115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).