4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid

C34H35N5O7 — CID 18551084

About 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid

4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 18551084) has the molecular formula C34H35N5O7 and a molecular weight of 625.68 g/mol. Its IUPAC name is 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 18551084
• Molecular Formula: C34H35N5O7
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C3CN(C(=O)c4cc(C)on4)CC3C(=O)O)cc2)ccc1NC(=O)N(C)c1ccccc1C
• InChI: InChI=1S/C34H35N5O7/c1-20-7-5-6-8-29(20)38(3)34(44)36-27-14-9-22(16-30(27)45-4)17-31(40)35-24-12-10-23(11-13-24)25-18-39(19-26(25)33(42)43)32(41)28-15-21(2)46-37-28/h5-16,25-26H,17-19H2,1-4H3,(H,35,40)(H,36,44)(H,42,43)
• InChIKey: HGTHTDHEGFOTAM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 154.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 18551084) is 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid is COc1cc(CC(=O)Nc2ccc(C3CN(C(=O)c4cc(C)on4)CC3C(=O)O)cc2)ccc1NC(=O)N(C)c1ccccc1C.

What is the InChIKey of 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid?

The InChIKey is HGTHTDHEGFOTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O7/c1-20-7-5-6-8-29(20)38(3)34(44)36-27-14-9-22(16-30(27)45-4)17-31(40)35-24-12-10-23(11-13-24)25-18-39(19-26(25)33(42)43)32(41)28-15-21(2)46-37-28/h5-16,25-26H,17-19H2,1-4H3,(H,35,40)(H,36,44)(H,42,43).

What are the key properties of 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid?

4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 625.68 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).