N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C36H42N4O4S — CID 74434639

About N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 74434639) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 74434639
• Molecular Formula: C36H42N4O4S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.29
• IUPAC Name: N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc(C2CCCN2C(=O)c2cccc(C(=O)NC(Cc3ccccc3)C(O)CNCc3cc(O)cc(C(C)C)c3)c2)n1
• InChI: InChI=1S/C36H42N4O4S/c1-23(2)29-15-26(16-30(41)19-29)20-37-21-33(42)31(17-25-9-5-4-6-10-25)39-34(43)27-11-7-12-28(18-27)36(44)40-14-8-13-32(40)35-38-24(3)22-45-35/h4-7,9-12,15-16,18-19,22-23,31-33,37,41-42H,8,13-14,17,20-21H2,1-3H3,(H,39,43)
• InChIKey: WGWIDJYSWJJHEX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 74434639) is N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc(C2CCCN2C(=O)c2cccc(C(=O)NC(Cc3ccccc3)C(O)CNCc3cc(O)cc(C(C)C)c3)c2)n1.

What is the InChIKey of N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is WGWIDJYSWJJHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-23(2)29-15-26(16-30(41)19-29)20-37-21-33(42)31(17-25-9-5-4-6-10-25)39-34(43)27-11-7-12-28(18-27)36(44)40-14-8-13-32(40)35-38-24(3)22-45-35/h4-7,9-12,15-16,18-19,22-23,31-33,37,41-42H,8,13-14,17,20-21H2,1-3H3,(H,39,43).

What are the key properties of N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 626.82 g/mol, XLogP of 5.75, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-[(3-hydroxy-5-propan-2-ylphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 74434639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).