4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C16H31N7O5 — CID 18218790

About 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18218790) has the molecular formula C16H31N7O5 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18218790
• Molecular Formula: C16H31N7O5
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.24
• IUPAC Name: 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H31N7O5/c1-8(2)6-10(14(26)23-11(15(27)28)7-12(18)24)22-13(25)9(17)4-3-5-21-16(19)20/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)
• InChIKey: UHFUZWSZQKMDSX-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 229.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	-2.66
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 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18218790) is 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is UHFUZWSZQKMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O5/c1-8(2)6-10(14(26)23-11(15(27)28)7-12(18)24)22-13(25)9(17)4-3-5-21-16(19)20/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21).

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

4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 401.47 g/mol, XLogP of -2.66, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18218790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).