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

C22H43N7O5 — CID 22703242

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 22703242) has the molecular formula C22H43N7O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22703242
• Molecular Formula: C22H43N7O5
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.33
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C22H43N7O5/c1-11(2)10-14(23)18(30)27-15(8-7-9-26-22(24)25)19(31)28-16(12(3)4)20(32)29-17(13(5)6)21(33)34/h11-17H,7-10,23H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)
• InChIKey: CWMQHLOVCGPXIF-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	-0.74
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]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 22703242) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is CWMQHLOVCGPXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N7O5/c1-11(2)10-14(23)18(30)27-15(8-7-9-26-22(24)25)19(31)28-16(12(3)4)20(32)29-17(13(5)6)21(33)34/h11-17H,7-10,23H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26).

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 485.63 g/mol, XLogP of -0.74, 15 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]-3-methylbutanoic acid is sourced from PubChem (CID 22703242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).