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

C21H34N6O4 — CID 18218849

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

2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18218849) has the molecular formula C21H34N6O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18218849
• Molecular Formula: C21H34N6O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.26
• IUPAC Name: 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H34N6O4/c1-13(2)11-17(20(30)31)27-19(29)16(12-14-7-4-3-5-8-14)26-18(28)15(22)9-6-10-25-21(23)24/h3-5,7-8,13,15-17H,6,9-12,22H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,23,24,25)
• InChIKey: UGZUVYDKAYNCII-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 18218849) is 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is UGZUVYDKAYNCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O4/c1-13(2)11-17(20(30)31)27-19(29)16(12-14-7-4-3-5-8-14)26-18(28)15(22)9-6-10-25-21(23)24/h3-5,7-8,13,15-17H,6,9-12,22H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,23,24,25).

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

2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 434.54 g/mol, XLogP of -0.29, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18218849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).