methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H24BrN5O3 — CID 59610656

About methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610656) has the molecular formula C21H24BrN5O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59610656
• Molecular Formula: C21H24BrN5O3
• Molecular Weight: 474.36 g/mol
• Exact Mass: 473.11
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C21H24BrN5O3/c1-12(2)18(26-21(29)30-3)20(28)27-11-13(9-23)8-17(27)19-24-10-16(25-19)14-4-6-15(22)7-5-14/h4-7,10,12-13,17-18H,8,11H2,1-3H3,(H,24,25)(H,26,29)/t13-,17+,18+/m1/s1
• InChIKey: YAUYVWJEKYFXAV-BVGQSLNGSA-N
• XLogP: 3.63
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.36
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-3-methyl-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610656) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-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]-3-methyl-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]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YAUYVWJEKYFXAV-BVGQSLNGSA-N. The full InChI is InChI=1S/C21H24BrN5O3/c1-12(2)18(26-21(29)30-3)20(28)27-11-13(9-23)8-17(27)19-24-10-16(25-19)14-4-6-15(22)7-5-14/h4-7,10,12-13,17-18H,8,11H2,1-3H3,(H,24,25)(H,26,29)/t13-,17+,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]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 474.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).