3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C19H28N6O7 — CID 18218669

About 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18218669) has the molecular formula C19H28N6O7 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18218669
• Molecular Formula: C19H28N6O7
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.20
• IUPAC Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C19H28N6O7/c20-12(2-1-7-23-19(21)22)16(29)24-13(9-15(27)28)17(30)25-14(18(31)32)8-10-3-5-11(26)6-4-10/h3-6,12-14,26H,1-2,7-9,20H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)(H4,21,22,23)
• InChIKey: FBLMOFHNVQBKRR-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 243.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 18218669) is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is FBLMOFHNVQBKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O7/c20-12(2-1-7-23-19(21)22)16(29)24-13(9-15(27)28)17(30)25-14(18(31)32)8-10-3-5-11(26)6-4-10/h3-6,12-14,26H,1-2,7-9,20H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)(H4,21,22,23).

What are the key properties of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 452.47 g/mol, XLogP of -2.16, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18218669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).