1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

C29H37N5O3 — CID 159348004

About 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 159348004) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
• PubChem CID: 159348004
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
• SMILES: CC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(-c3cc(CCC(C)C)on3)n2C2CC2)C1
• InChI: InChI=1S/C29H37N5O3/c1-17(2)6-11-23-14-26(32-37-23)29-31-30-28(34(29)22-9-10-22)25-16-33(20(5)35)15-24(25)27(36)13-21-8-7-18(3)12-19(21)4/h7-8,12,14,17,22,24-25H,6,9-11,13,15-16H2,1-5H3/t24-,25-/m0/s1
• InChIKey: LGYVGPJQLOIUKL-DQEYMECFSA-N
• XLogP: 4.85
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

The IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (CID 159348004) is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

What is the SMILES notation for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

The canonical SMILES for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is CC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(-c3cc(CCC(C)C)on3)n2C2CC2)C1.

What is the InChIKey of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

The InChIKey is LGYVGPJQLOIUKL-DQEYMECFSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-17(2)6-11-23-14-26(32-37-23)29-31-30-28(34(29)22-9-10-22)25-16-33(20(5)35)15-24(25)27(36)13-21-8-7-18(3)12-19(21)4/h7-8,12,14,17,22,24-25H,6,9-11,13,15-16H2,1-5H3/t24-,25-/m0/s1.

What are the key properties of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 503.65 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 159348004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).