2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

C21H38N8O8 — CID 18501047

About 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 18501047) has the molecular formula C21H38N8O8 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• PubChem CID: 18501047
• Molecular Formula: C21H38N8O8
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.28
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H38N8O8/c1-3-10(2)16(23)19(35)27-11(5-4-8-26-21(24)25)17(33)29-13(9-14(22)30)18(34)28-12(20(36)37)6-7-15(31)32/h10-13,16H,3-9,23H2,1-2H3,(H2,22,30)(H,27,35)(H,28,34)(H,29,33)(H,31,32)(H,36,37)(H4,24,25,26)
• InChIKey: HSBAVUIWHQCWLA-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	-3.31
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 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 18501047) is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The InChIKey is HSBAVUIWHQCWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O8/c1-3-10(2)16(23)19(35)27-11(5-4-8-26-21(24)25)17(33)29-13(9-14(22)30)18(34)28-12(20(36)37)6-7-15(31)32/h10-13,16H,3-9,23H2,1-2H3,(H2,22,30)(H,27,35)(H,28,34)(H,29,33)(H,31,32)(H,36,37)(H4,24,25,26).

What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 530.58 g/mol, XLogP of -3.31, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18501047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).