2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

C15H28N6O6 — CID 18232233

About 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 18232233) has the molecular formula C15H28N6O6 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 18232233
• Molecular Formula: C15H28N6O6
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.21
• IUPAC Name: 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: CC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C15H28N6O6/c1-7(2)11(16)13(25)20-8(4-3-5-19-15(17)18)12(24)21-9(14(26)27)6-10(22)23/h7-9,11H,3-6,16H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)(H4,17,18,19)
• InChIKey: NMANTMWGQZASQN-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 18232233) is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is CC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The InChIKey is NMANTMWGQZASQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O6/c1-7(2)11(16)13(25)20-8(4-3-5-19-15(17)18)12(24)21-9(14(26)27)6-10(22)23/h7-9,11H,3-6,16H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)(H4,17,18,19).

What are the key properties of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 388.43 g/mol, XLogP of -2.45, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18232233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).