1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one

C30H34N4O5 — CID 156873210

About 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one

1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one (PubChem CID 156873210) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
• PubChem CID: 156873210
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
• SMILES: COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nccn2Cc2cccc(OCc3ccccc3)c2)C(C)C)on1
• InChI: InChI=1S/C30H34N4O5/c1-20(2)28(26-16-27(37-3)32-39-26)30(36)34-18-23(35)15-25(34)29-31-12-13-33(29)17-22-10-7-11-24(14-22)38-19-21-8-5-4-6-9-21/h4-14,16,20,23,25,28,35H,15,17-19H2,1-3H3/t23-,25+,28?/m1/s1
• InChIKey: UGHSFPPJHQUAHG-WBUDJUEKSA-N
• XLogP: 4.58
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?

The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one (CID 156873210) is 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one.

What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?

The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one is COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nccn2Cc2cccc(OCc3ccccc3)c2)C(C)C)on1.

What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?

The InChIKey is UGHSFPPJHQUAHG-WBUDJUEKSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-20(2)28(26-16-27(37-3)32-39-26)30(36)34-18-23(35)15-25(34)29-31-12-13-33(29)17-22-10-7-11-24(14-22)38-19-21-8-5-4-6-9-21/h4-14,16,20,23,25,28,35H,15,17-19H2,1-3H3/t23-,25+,28?/m1/s1.

What are the key properties of 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?

1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one has a molecular weight of 530.63 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 156873210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).