1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid

C30H30N4O6 — CID 18551149

About 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid

1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 18551149) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 18551149
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cccc(Nc2nc3ccc(CC(=O)N(C)c4ccc(C5CN(C(C)=O)CC5C(=O)O)cc4)cc3o2)c1
• InChI: InChI=1S/C30H30N4O6/c1-18(35)34-16-24(25(17-34)29(37)38)20-8-10-22(11-9-20)33(2)28(36)14-19-7-12-26-27(13-19)40-30(32-26)31-21-5-4-6-23(15-21)39-3/h4-13,15,24-25H,14,16-17H2,1-3H3,(H,31,32)(H,37,38)
• InChIKey: ZCBIHKOEHKWJMJ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 125.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid (CID 18551149) is 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid is COc1cccc(Nc2nc3ccc(CC(=O)N(C)c4ccc(C5CN(C(C)=O)CC5C(=O)O)cc4)cc3o2)c1.

What is the InChIKey of 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZCBIHKOEHKWJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-18(35)34-16-24(25(17-34)29(37)38)20-8-10-22(11-9-20)33(2)28(36)14-19-7-12-26-27(13-19)40-30(32-26)31-21-5-4-6-23(15-21)39-3/h4-13,15,24-25H,14,16-17H2,1-3H3,(H,31,32)(H,37,38).

What are the key properties of 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid?

1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).