N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C22H29BrN4O4 — CID 157494460

About N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 157494460) has the molecular formula C22H29BrN4O4 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 157494460
• Molecular Formula: C22H29BrN4O4
• Molecular Weight: 493.40 g/mol
• Exact Mass: 492.14
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=N[C@](C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C
• InChI: InChI=1S/C22H29BrN4O4/c1-12(28)24-17(21(2,3)4)19(30)27-11-15(29)10-16(27)18-25-20(31)22(5,26-18)13-6-8-14(23)9-7-13/h6-9,15-17,29H,10-11H2,1-5H3,(H,24,28)(H,25,26,31)/t15-,16+,17-,22-/m1/s1
• InChIKey: BXQUIQWJTNLTHH-MPWIWIEXSA-N
• XLogP: 1.71
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.40
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 157494460) is N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=N[C@](C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is BXQUIQWJTNLTHH-MPWIWIEXSA-N. The full InChI is InChI=1S/C22H29BrN4O4/c1-12(28)24-17(21(2,3)4)19(30)27-11-15(29)10-16(27)18-25-20(31)22(5,26-18)13-6-8-14(23)9-7-13/h6-9,15-17,29H,10-11H2,1-5H3,(H,24,28)(H,25,26,31)/t15-,16+,17-,22-/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 493.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-2-[(4R)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 157494460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).