5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

C19H36N8O7 — CID 22655971

About 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (PubChem CID 22655971) has the molecular formula C19H36N8O7 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• PubChem CID: 22655971
• Molecular Formula: C19H36N8O7
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.27
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H36N8O7/c1-3-9(2)14(27-15(30)10(20)7-13(21)29)17(32)26-12(8-28)16(31)25-11(18(33)34)5-4-6-24-19(22)23/h9-12,14,28H,3-8,20H2,1-2H3,(H2,21,29)(H,25,31)(H,26,32)(H,27,30)(H,33,34)(H4,22,23,24)
• InChIKey: GSCGAMXBRMZHQF-UHFFFAOYSA-N
• XLogP: -4.18
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	-4.18
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-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (CID 22655971) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The InChIKey is GSCGAMXBRMZHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O7/c1-3-9(2)14(27-15(30)10(20)7-13(21)29)17(32)26-12(8-28)16(31)25-11(18(33)34)5-4-6-24-19(22)23/h9-12,14,28H,3-8,20H2,1-2H3,(H2,21,29)(H,25,31)(H,26,32)(H,27,30)(H,33,34)(H4,22,23,24).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid has a molecular weight of 488.55 g/mol, XLogP of -4.18, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 22655971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).