4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C20H37N7O8 — CID 22704474

About 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22704474) has the molecular formula C20H37N7O8 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22704474
• Molecular Formula: C20H37N7O8
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.27
• IUPAC Name: 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C20H37N7O8/c1-10(2)8-11(21)16(31)25-13(5-6-15(29)30)18(33)26-12(4-3-7-24-20(22)23)17(32)27-14(9-28)19(34)35/h10-14,28H,3-9,21H2,1-2H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)(H4,22,23,24)
• InChIKey: VHGYPKWTWFUCAZ-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-3.19
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 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 22704474) is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VHGYPKWTWFUCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O8/c1-10(2)8-11(21)16(31)25-13(5-6-15(29)30)18(33)26-12(4-3-7-24-20(22)23)17(32)27-14(9-28)19(34)35/h10-14,28H,3-9,21H2,1-2H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)(H4,22,23,24).

What are the key properties of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 503.56 g/mol, XLogP of -3.19, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).