methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C21H24BrN5O5S — CID 67992845

About methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 67992845) has the molecular formula C21H24BrN5O5S and a molecular weight of 538.42 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67992845
• Molecular Formula: C21H24BrN5O5S
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.07
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
• InChI: InChI=1S/C21H24BrN5O5S/c1-32-21(29)26-16(7-8-33(2,30)31)20(28)27-12-13(10-23)9-18(27)19-24-11-17(25-19)14-3-5-15(22)6-4-14/h3-6,11,13,16,18H,7-9,12H2,1-2H3,(H,24,25)(H,26,29)/t13-,16+,18+/m1/s1
• InChIKey: VXBCZVIKQWHSOE-SKDZVZGDSA-N
• XLogP: 2.41
• TPSA: 145.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 67992845) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VXBCZVIKQWHSOE-SKDZVZGDSA-N. The full InChI is InChI=1S/C21H24BrN5O5S/c1-32-21(29)26-16(7-8-33(2,30)31)20(28)27-12-13(10-23)9-18(27)19-24-11-17(25-19)14-3-5-15(22)6-4-14/h3-6,11,13,16,18H,7-9,12H2,1-2H3,(H,24,25)(H,26,29)/t13-,16+,18+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 538.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67992845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).