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

C25H40N8O6 — CID 22703276

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

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22703276) has the molecular formula C25H40N8O6 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22703276
• Molecular Formula: C25H40N8O6
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.31
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H40N8O6/c1-14(2)11-16(26)21(35)32-18(13-20(27)34)23(37)31-17(9-6-10-30-25(28)29)22(36)33-19(24(38)39)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-19H,6,9-13,26H2,1-2H3,(H2,27,34)(H,31,37)(H,32,35)(H,33,36)(H,38,39)(H4,28,29,30)
• InChIKey: GEKSKOLSDXRZBS-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (CID 22703276) is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is GEKSKOLSDXRZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O6/c1-14(2)11-16(26)21(35)32-18(13-20(27)34)23(37)31-17(9-6-10-30-25(28)29)22(36)33-19(24(38)39)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-19H,6,9-13,26H2,1-2H3,(H2,27,34)(H,31,37)(H,32,35)(H,33,36)(H,38,39)(H4,28,29,30).

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

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 548.65 g/mol, XLogP of -1.93, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22703276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).