4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C16H29N7O7 — CID 18484853

About 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 18484853) has the molecular formula C16H29N7O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 18484853
• Molecular Formula: C16H29N7O7
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.21
• IUPAC Name: 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C16H29N7O7/c1-8(21-11(24)7-17)13(27)22-9(4-5-12(25)26)14(28)23-10(15(29)30)3-2-6-20-16(18)19/h8-10H,2-7,17H2,1H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26)(H,29,30)(H4,18,19,20)
• InChIKey: WRZVVDRXIXFOLH-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-3.58
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 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 18484853) is 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is WRZVVDRXIXFOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O7/c1-8(21-11(24)7-17)13(27)22-9(4-5-12(25)26)14(28)23-10(15(29)30)3-2-6-20-16(18)19/h8-10H,2-7,17H2,1H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26)(H,29,30)(H4,18,19,20).

What are the key properties of 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 431.45 g/mol, XLogP of -3.58, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18484853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).