2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C47H49N5O8 — CID 91425752

About 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 91425752) has the molecular formula C47H49N5O8 and a molecular weight of 811.94 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 91425752
• Molecular Formula: C47H49N5O8
• Molecular Weight: 811.94 g/mol
• Exact Mass: 811.36
• IUPAC Name: 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: Cc1ccc(NC(=O)C(O)CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc1
• InChI: InChI=1S/C47H49N5O8/c1-30-18-24-37(25-19-30)49-46(58)41(53)29-42(54)50-38(26-32-12-6-3-7-13-32)44(56)52-40(28-34-20-22-36(23-21-34)35-16-10-5-11-17-35)45(57)51-39(27-33-14-8-4-9-15-33)43(55)48-31(2)47(59)60/h3-25,31,38-41,53H,26-29H2,1-2H3,(H,48,55)(H,49,58)(H,50,54)(H,51,57)(H,52,56)(H,59,60)
• InChIKey: WCYJBOZCGJUYLT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 203.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 91425752) is 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is Cc1ccc(NC(=O)C(O)CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc1.

What is the InChIKey of 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is WCYJBOZCGJUYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N5O8/c1-30-18-24-37(25-19-30)49-46(58)41(53)29-42(54)50-38(26-32-12-6-3-7-13-32)44(56)52-40(28-34-20-22-36(23-21-34)35-16-10-5-11-17-35)45(57)51-39(27-33-14-8-4-9-15-33)43(55)48-31(2)47(59)60/h3-25,31,38-41,53H,26-29H2,1-2H3,(H,48,55)(H,49,58)(H,50,54)(H,51,57)(H,52,56)(H,59,60).

What are the key properties of 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 811.94 g/mol, XLogP of 4.12, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 91425752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).