3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid

C16H22N6O6 — CID 22608474

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 22608474) has the molecular formula C16H22N6O6 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
• PubChem CID: 22608474
• Molecular Formula: C16H22N6O6
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.16
• IUPAC Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCCO)c1
• InChI: InChI=1S/C16H22N6O6/c17-16(18)21-10-3-1-2-9(6-10)14(27)20-8-12(24)22-11(7-13(25)26)15(28)19-4-5-23/h1-3,6,11,23H,4-5,7-8H2,(H,19,28)(H,20,27)(H,22,24)(H,25,26)(H4,17,18,21)
• InChIKey: YTZNWZPTCFVGCW-UHFFFAOYSA-N
• XLogP: -2.61
• TPSA: 209.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 22608474) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCCO)c1.

What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid?

The InChIKey is YTZNWZPTCFVGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O6/c17-16(18)21-10-3-1-2-9(6-10)14(27)20-8-12(24)22-11(7-13(25)26)15(28)19-4-5-23/h1-3,6,11,23H,4-5,7-8H2,(H,19,28)(H,20,27)(H,22,24)(H,25,26)(H4,17,18,21).

What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid?

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid has a molecular weight of 394.39 g/mol, XLogP of -2.61, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22608474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).