4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C18H32N10O8 — CID 22652518

About 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22652518) has the molecular formula C18H32N10O8 and a molecular weight of 516.52 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22652518
• Molecular Formula: C18H32N10O8
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H32N10O8/c19-7(4-11(20)29)14(32)26-8(2-1-3-25-18(23)24)15(33)27-9(5-12(21)30)16(34)28-10(17(35)36)6-13(22)31/h7-10H,1-6,19H2,(H2,20,29)(H2,21,30)(H2,22,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36)(H4,23,24,25)
• InChIKey: KTAZPPGKKICINI-UHFFFAOYSA-N
• XLogP: -6.47
• TPSA: 344.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	-6.47
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 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 22652518) is 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is KTAZPPGKKICINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N10O8/c19-7(4-11(20)29)14(32)26-8(2-1-3-25-18(23)24)15(33)27-9(5-12(21)30)16(34)28-10(17(35)36)6-13(22)31/h7-10H,1-6,19H2,(H2,20,29)(H2,21,30)(H2,22,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36)(H4,23,24,25).

What are the key properties of 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 516.52 g/mol, XLogP of -6.47, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22652518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).