4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid

C20H35N9O9 — CID 18243008

About 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid

4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid (PubChem CID 18243008) has the molecular formula C20H35N9O9 and a molecular weight of 545.55 g/mol. Its IUPAC name is 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18243008
• Molecular Formula: C20H35N9O9
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C20H35N9O9/c21-9(2-1-7-26-20(24)25)16(34)27-10(3-5-13(22)30)17(35)28-11(4-6-15(32)33)18(36)29-12(19(37)38)8-14(23)31/h9-12H,1-8,21H2,(H2,22,30)(H2,23,31)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38)(H4,24,25,26)
• InChIKey: FCXJQMCSQHTZSX-UHFFFAOYSA-N
• XLogP: -5.09
• TPSA: 338.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	-5.09
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 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid (CID 18243008) is 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The InChIKey is FCXJQMCSQHTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O9/c21-9(2-1-7-26-20(24)25)16(34)27-10(3-5-13(22)30)17(35)28-11(4-6-15(32)33)18(36)29-12(19(37)38)8-14(23)31/h9-12H,1-8,21H2,(H2,22,30)(H2,23,31)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38)(H4,24,25,26).

What are the key properties of 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid has a molecular weight of 545.55 g/mol, XLogP of -5.09, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18243008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).