N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C37H44N4O4 — CID 90713067

About N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 90713067) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 90713067
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1coc(C2CCCN2C(=O)c2cccc(C(=O)NC(C)C(O)C(NCc3cccc(C(C)(C)C)c3)c3ccccc3)c2)n1
• InChI: InChI=1S/C37H44N4O4/c1-24-23-45-35(39-24)31-18-11-19-41(31)36(44)29-16-10-15-28(21-29)34(43)40-25(2)33(42)32(27-13-7-6-8-14-27)38-22-26-12-9-17-30(20-26)37(3,4)5/h6-10,12-17,20-21,23,25,31-33,38,42H,11,18-19,22H2,1-5H3,(H,40,43)
• InChIKey: ZEAXZSYXMXBPLE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 90713067) is N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1coc(C2CCCN2C(=O)c2cccc(C(=O)NC(C)C(O)C(NCc3cccc(C(C)(C)C)c3)c3ccccc3)c2)n1.

What is the InChIKey of N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is ZEAXZSYXMXBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-24-23-45-35(39-24)31-18-11-19-41(31)36(44)29-16-10-15-28(21-29)34(43)40-25(2)33(42)32(27-13-7-6-8-14-27)38-22-26-12-9-17-30(20-26)37(3,4)5/h6-10,12-17,20-21,23,25,31-33,38,42H,11,18-19,22H2,1-5H3,(H,40,43).

What are the key properties of N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 608.78 g/mol, XLogP of 6.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 90713067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).