2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C23H45N7O5 — CID 22703233

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 22703233) has the molecular formula C23H45N7O5 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22703233
• Molecular Formula: C23H45N7O5
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.35
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C23H45N7O5/c1-12(2)10-15(24)19(31)28-16(8-7-9-27-23(25)26)20(32)30-18(14(5)6)21(33)29-17(22(34)35)11-13(3)4/h12-18H,7-11,24H2,1-6H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35)(H4,25,26,27)
• InChIKey: RJPSFVKUJGCUKE-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	-0.35
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-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 22703233) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is RJPSFVKUJGCUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N7O5/c1-12(2)10-15(24)19(31)28-16(8-7-9-27-23(25)26)20(32)30-18(14(5)6)21(33)29-17(22(34)35)11-13(3)4/h12-18H,7-11,24H2,1-6H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35)(H4,25,26,27).

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 499.66 g/mol, XLogP of -0.35, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22703233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).