1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide

C37H47N5O5 — CID 73316593

About 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide

1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73316593) has the molecular formula C37H47N5O5 and a molecular weight of 641.81 g/mol. Its IUPAC name is 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 73316593
• Molecular Formula: C37H47N5O5
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.36
• IUPAC Name: 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C)c(CC(NC(=O)C2CCCN2C(=O)C(N)Cc2c(C)cc(O)cc2C)C(=O)NC(Cc2ccccc2)C(N)=O)c(C)c1
• InChI: InChI=1S/C37H47N5O5/c1-21-14-22(2)29(23(3)15-21)20-32(35(45)40-31(34(39)44)18-26-10-7-6-8-11-26)41-36(46)33-12-9-13-42(33)37(47)30(38)19-28-24(4)16-27(43)17-25(28)5/h6-8,10-11,14-17,30-33,43H,9,12-13,18-20,38H2,1-5H3,(H2,39,44)(H,40,45)(H,41,46)
• InChIKey: NHSNBLRALWOIIA-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide (CID 73316593) is 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(C)c(CC(NC(=O)C2CCCN2C(=O)C(N)Cc2c(C)cc(O)cc2C)C(=O)NC(Cc2ccccc2)C(N)=O)c(C)c1.

What is the InChIKey of 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is NHSNBLRALWOIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O5/c1-21-14-22(2)29(23(3)15-21)20-32(35(45)40-31(34(39)44)18-26-10-7-6-8-11-26)41-36(46)33-12-9-13-42(33)37(47)30(38)19-28-24(4)16-27(43)17-25(28)5/h6-8,10-11,14-17,30-33,43H,9,12-13,18-20,38H2,1-5H3,(H2,39,44)(H,40,45)(H,41,46).

What are the key properties of 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide?

1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 641.81 g/mol, XLogP of 2.74, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73316593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).