2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide

C27H37N7O5 — CID 129215763

About 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide

2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide (PubChem CID 129215763) has the molecular formula C27H37N7O5 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 129215763
• Molecular Formula: C27H37N7O5
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.29
• IUPAC Name: 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)NC(Cc1ccc(O)c(C)c1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C27H37N7O5/c1-16-13-19(10-11-23(16)36)15-22(32-17(2)35)26(39)33-20(9-6-12-31-27(29)30)25(38)34-21(24(28)37)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20-22,36H,6,9,12,14-15H2,1-2H3,(H2,28,37)(H,32,35)(H,33,39)(H,34,38)(H4,29,30,31)
• InChIKey: HRBLWRYODXZJRD-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide (CID 129215763) is 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide is CC(=O)NC(Cc1ccc(O)c(C)c1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?

The InChIKey is HRBLWRYODXZJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5/c1-16-13-19(10-11-23(16)36)15-22(32-17(2)35)26(39)33-20(9-6-12-31-27(29)30)25(38)34-21(24(28)37)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20-22,36H,6,9,12,14-15H2,1-2H3,(H2,28,37)(H,32,35)(H,33,39)(H,34,38)(H4,29,30,31).

What are the key properties of 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?

2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide has a molecular weight of 539.64 g/mol, XLogP of -0.50, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 129215763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).