4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid

C28H27N3O6 — CID 58778936

About 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid

4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 58778936) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
• PubChem CID: 58778936
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
• SMILES: CO[C@@H]1CN(C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)C[C@@H]1Oc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H27N3O6/c1-17-5-3-4-6-21(17)29-28-30-22-12-7-18(13-23(22)37-28)14-26(32)31-15-24(35-2)25(16-31)36-20-10-8-19(9-11-20)27(33)34/h3-13,24-25H,14-16H2,1-2H3,(H,29,30)(H,33,34)/t24-,25+/m1/s1
• InChIKey: VKXCPVIJVATWIP-RPBOFIJWSA-N
• XLogP: 4.43
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid?

The IUPAC name of 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid (CID 58778936) is 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid.

What is the SMILES notation for 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid?

The canonical SMILES for 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid is CO[C@@H]1CN(C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)C[C@@H]1Oc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid?

The InChIKey is VKXCPVIJVATWIP-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-17-5-3-4-6-21(17)29-28-30-22-12-7-18(13-23(22)37-28)14-26(32)31-15-24(35-2)25(16-31)36-20-10-8-19(9-11-20)27(33)34/h3-13,24-25H,14-16H2,1-2H3,(H,29,30)(H,33,34)/t24-,25+/m1/s1.

What are the key properties of 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid?

4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 501.54 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 4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 58778936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).