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

C22H29BrN4O3 — CID 139468300

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

methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139468300) has the molecular formula C22H29BrN4O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139468300
• Molecular Formula: C22H29BrN4O3
• Molecular Weight: 477.40 g/mol
• Exact Mass: 476.14
• IUPAC Name: methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc(Br)cc3)[nH]2)C[C@H](C)[C@@H]1C)C(C)C
• InChI: InChI=1S/C22H29BrN4O3/c1-12(2)19(26-22(29)30-5)21(28)27-14(4)13(3)10-18(27)20-24-11-17(25-20)15-6-8-16(23)9-7-15/h6-9,11-14,18-19H,10H2,1-5H3,(H,24,25)(H,26,29)/t13-,14-,18-,19-/m0/s1
• InChIKey: KPOLGXYQABBMHH-LSOMNZGLSA-N
• XLogP: 4.52
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139468300) is methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc(Br)cc3)[nH]2)C[C@H](C)[C@@H]1C)C(C)C.

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

The InChIKey is KPOLGXYQABBMHH-LSOMNZGLSA-N. The full InChI is InChI=1S/C22H29BrN4O3/c1-12(2)19(26-22(29)30-5)21(28)27-14(4)13(3)10-18(27)20-24-11-17(25-20)15-6-8-16(23)9-7-15/h6-9,11-14,18-19H,10H2,1-5H3,(H,24,25)(H,26,29)/t13-,14-,18-,19-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 477.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139468300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).