N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C33H40N6O4 — CID 59570852

About N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 59570852) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 59570852
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: CCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N3CCC[C@@H]3c3nc(C)co3)c2)cn1
• InChI: InChI=1S/C33H40N6O4/c1-4-38-20-25(18-35-38)17-34-19-30(40)28(15-24-9-6-5-7-10-24)37-31(41)26-13-22(2)14-27(16-26)33(42)39-12-8-11-29(39)32-36-23(3)21-43-32/h5-7,9-10,13-14,16,18,20-21,28-30,34,40H,4,8,11-12,15,17,19H2,1-3H3,(H,37,41)/t28-,29+,30+/m0/s1
• InChIKey: KRQGYWQKAUBIDL-FRXPANAUSA-N
• XLogP: 3.98
• TPSA: 125.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 59570852) is N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is CCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N3CCC[C@@H]3c3nc(C)co3)c2)cn1.

What is the InChIKey of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is KRQGYWQKAUBIDL-FRXPANAUSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-4-38-20-25(18-35-38)17-34-19-30(40)28(15-24-9-6-5-7-10-24)37-31(41)26-13-22(2)14-27(16-26)33(42)39-12-8-11-29(39)32-36-23(3)21-43-32/h5-7,9-10,13-14,16,18,20-21,28-30,34,40H,4,8,11-12,15,17,19H2,1-3H3,(H,37,41)/t28-,29+,30+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 584.72 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 59570852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).