3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C16H28N8O8 — CID 18246952

About 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18246952) has the molecular formula C16H28N8O8 and a molecular weight of 460.45 g/mol. Its IUPAC name is 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18246952
• Molecular Formula: C16H28N8O8
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.20
• IUPAC Name: 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H28N8O8/c17-7(4-11(26)27)13(30)23-8(2-1-3-21-16(19)20)15(32)24-9(5-10(18)25)14(31)22-6-12(28)29/h7-9H,1-6,17H2,(H2,18,25)(H,22,31)(H,23,30)(H,24,32)(H,26,27)(H,28,29)(H4,19,20,21)
• InChIKey: TWQXYOJYBIFLHJ-UHFFFAOYSA-N
• XLogP: -5.11
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	-5.11
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 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18246952) is 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is TWQXYOJYBIFLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N8O8/c17-7(4-11(26)27)13(30)23-8(2-1-3-21-16(19)20)15(32)24-9(5-10(18)25)14(31)22-6-12(28)29/h7-9H,1-6,17H2,(H2,18,25)(H,22,31)(H,23,30)(H,24,32)(H,26,27)(H,28,29)(H4,19,20,21).

What are the key properties of 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 460.45 g/mol, XLogP of -5.11, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).