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

C17H33N9O6 — CID 18218691

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

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 18218691) has the molecular formula C17H33N9O6 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 18218691
• Molecular Formula: C17H33N9O6
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.26
• IUPAC Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H33N9O6/c18-9(3-1-7-23-16(19)20)13(29)25-10(5-6-12(27)28)14(30)26-11(15(31)32)4-2-8-24-17(21)22/h9-11H,1-8,18H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)(H4,19,20,23)(H4,21,22,24)
• InChIKey: QAODJPUKWNNNRP-UHFFFAOYSA-N
• XLogP: -3.66
• TPSA: 287.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	9
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 18218691) is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is QAODJPUKWNNNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N9O6/c18-9(3-1-7-23-16(19)20)13(29)25-10(5-6-12(27)28)14(30)26-11(15(31)32)4-2-8-24-17(21)22/h9-11H,1-8,18H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)(H4,19,20,23)(H4,21,22,24).

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

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 459.51 g/mol, XLogP of -3.66, 16 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18218691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).