2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid

C32H42N4O7 — CID 138470505

About 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid

2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 138470505) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 138470505
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CCC(C)C(NC(=O)C(=O)C(C)NC(=O)C(Cc1cccc(C)c1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O
• InChI: InChI=1S/C32H42N4O7/c1-7-20(3)26(29(40)36-32(5,6)31(42)43)35-30(41)27(38)21(4)33-28(39)24(17-23-15-11-12-19(2)16-23)34-25(37)18-22-13-9-8-10-14-22/h8-16,20-21,24,26H,7,17-18H2,1-6H3,(H,33,39)(H,34,37)(H,35,41)(H,36,40)(H,42,43)
• InChIKey: ZDHSTUBSNDSINP-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 170.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid (CID 138470505) is 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(=O)C(C)NC(=O)C(Cc1cccc(C)c1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O.

What is the InChIKey of 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is ZDHSTUBSNDSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-7-20(3)26(29(40)36-32(5,6)31(42)43)35-30(41)27(38)21(4)33-28(39)24(17-23-15-11-12-19(2)16-23)34-25(37)18-22-13-9-8-10-14-22/h8-16,20-21,24,26H,7,17-18H2,1-6H3,(H,33,39)(H,34,37)(H,35,41)(H,36,40)(H,42,43).

What are the key properties of 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid?

2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 1.85, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 138470505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).