5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C21H39N9O8 — CID 18302781

About 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18302781) has the molecular formula C21H39N9O8 and a molecular weight of 545.60 g/mol. Its IUPAC name is 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18302781
• Molecular Formula: C21H39N9O8
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.29
• IUPAC Name: 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H39N9O8/c22-8-2-1-4-11(23)17(34)28-12(5-3-9-27-21(25)26)18(35)30-14(10-16(32)33)19(36)29-13(20(37)38)6-7-15(24)31/h11-14H,1-10,22-23H2,(H2,24,31)(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27)
• InChIKey: UEMAROODSQZNTQ-UHFFFAOYSA-N
• XLogP: -4.22
• TPSA: 321.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 18302781) is 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UEMAROODSQZNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N9O8/c22-8-2-1-4-11(23)17(34)28-12(5-3-9-27-21(25)26)18(35)30-14(10-16(32)33)19(36)29-13(20(37)38)6-7-15(24)31/h11-14H,1-10,22-23H2,(H2,24,31)(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27).

What are the key properties of 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 545.60 g/mol, XLogP of -4.22, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18302781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).