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

C21H38N8O8 — CID 22702946

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

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 22702946) has the molecular formula C21H38N8O8 and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22702946
• Molecular Formula: C21H38N8O8
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.28
• IUPAC Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H38N8O8/c1-10(2)8-11(22)17(33)27-12(4-3-7-26-21(24)25)18(34)28-13(5-6-16(31)32)19(35)29-14(20(36)37)9-15(23)30/h10-14H,3-9,22H2,1-2H3,(H2,23,30)(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)(H4,24,25,26)
• InChIKey: CPAJHOLQIVSFBG-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 22702946) is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is CPAJHOLQIVSFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O8/c1-10(2)8-11(22)17(33)27-12(4-3-7-26-21(24)25)18(34)28-13(5-6-16(31)32)19(35)29-14(20(36)37)9-15(23)30/h10-14H,3-9,22H2,1-2H3,(H2,23,30)(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)(H4,24,25,26).

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

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 530.58 g/mol, XLogP of -3.31, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22702946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).