4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid

C19H37N11O6 — CID 18240920

About 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 18240920) has the molecular formula C19H37N11O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 18240920
• Molecular Formula: C19H37N11O6
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.29
• IUPAC Name: 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H37N11O6/c1-9(14(32)30-12(17(35)36)8-13(21)31)28-16(34)11(5-3-7-27-19(24)25)29-15(33)10(20)4-2-6-26-18(22)23/h9-12H,2-8,20H2,1H3,(H2,21,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36)(H4,22,23,26)(H4,24,25,27)
• InChIKey: AKYMNEMCYHXEFH-UHFFFAOYSA-N
• XLogP: -5.14
• TPSA: 322.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	10
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-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 18240920) is 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is AKYMNEMCYHXEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N11O6/c1-9(14(32)30-12(17(35)36)8-13(21)31)28-16(34)11(5-3-7-27-19(24)25)29-15(33)10(20)4-2-6-26-18(22)23/h9-12H,2-8,20H2,1H3,(H2,21,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36)(H4,22,23,26)(H4,24,25,27).

What are the key properties of 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 515.58 g/mol, XLogP of -5.14, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18240920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).