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

C21H26BrN5O3 — CID 67992916

About methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67992916) has the molecular formula C21H26BrN5O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67992916
• Molecular Formula: C21H26BrN5O3
• Molecular Weight: 476.38 g/mol
• Exact Mass: 475.12
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-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]1C1=NCC(c2ccc(Br)cc2)N1)C(C)C
• InChI: InChI=1S/C21H26BrN5O3/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/h4-7,12-13,16-18H,8,10-11H2,1-3H3,(H,24,25)(H,26,29)/t13-,16?,17+,18+/m1/s1
• InChIKey: NVGVTEDHYQKWGG-CBDFIVDQSA-N
• XLogP: 2.61
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.38
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67992916) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-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)-4,5-dihydro-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]1C1=NCC(c2ccc(Br)cc2)N1)C(C)C.

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

The InChIKey is NVGVTEDHYQKWGG-CBDFIVDQSA-N. The full InChI is InChI=1S/C21H26BrN5O3/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/h4-7,12-13,16-18H,8,10-11H2,1-3H3,(H,24,25)(H,26,29)/t13-,16?,17+,18+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 476.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67992916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).