3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C38H47N5O5S — CID 123776515

About 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 123776515) has the molecular formula C38H47N5O5S and a molecular weight of 685.89 g/mol. Its IUPAC name is 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 123776515
• Molecular Formula: C38H47N5O5S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.33
• IUPAC Name: 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: CCCCCCc1cnc(-c2cc(C(=O)NC(Cc3ccccc3)C(O)C3CC(O)CN3)cc(C(=O)N3CCCC3c3nc(C)cs3)c2)o1
• InChI: InChI=1S/C38H47N5O5S/c1-3-4-5-9-13-30-22-40-36(48-30)27-17-26(18-28(19-27)38(47)43-15-10-14-33(43)37-41-24(2)23-49-37)35(46)42-32(16-25-11-7-6-8-12-25)34(45)31-20-29(44)21-39-31/h6-8,11-12,17-19,22-23,29,31-34,39,44-45H,3-5,9-10,13-16,20-21H2,1-2H3,(H,42,46)
• InChIKey: YTPXGWXJJNWOHH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 140.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 123776515) is 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is CCCCCCc1cnc(-c2cc(C(=O)NC(Cc3ccccc3)C(O)C3CC(O)CN3)cc(C(=O)N3CCCC3c3nc(C)cs3)c2)o1.

What is the InChIKey of 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is YTPXGWXJJNWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O5S/c1-3-4-5-9-13-30-22-40-36(48-30)27-17-26(18-28(19-27)38(47)43-15-10-14-33(43)37-41-24(2)23-49-37)35(46)42-32(16-25-11-7-6-8-12-25)34(45)31-20-29(44)21-39-31/h6-8,11-12,17-19,22-23,29,31-34,39,44-45H,3-5,9-10,13-16,20-21H2,1-2H3,(H,42,46).

What are the key properties of 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 685.89 g/mol, XLogP of 5.63, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 123776515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).