methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate

C27H31BrN4O5 — CID 168792868

About methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate

methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate (PubChem CID 168792868) has the molecular formula C27H31BrN4O5 and a molecular weight of 571.47 g/mol. Its IUPAC name is methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate
• PubChem CID: 168792868
• Molecular Formula: C27H31BrN4O5
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.15
• IUPAC Name: methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(Br)cc1CN[C@@H](CC(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12
• InChI: InChI=1S/C27H31BrN4O5/c1-15(2)10-21(30-13-16-11-17(28)8-9-18(16)25(35)37-3)24(34)32-14-27(12-22(32)23(29)33)19-6-4-5-7-20(19)31-26(27)36/h4-9,11,15,21-22,30H,10,12-14H2,1-3H3,(H2,29,33)(H,31,36)/t21-,22-,27-/m0/s1
• InChIKey: YLACWPLIOLSFOU-BERHBOFZSA-N
• XLogP: 2.72
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate?

The IUPAC name of methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate (CID 168792868) is methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(Br)cc1CN[C@@H](CC(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12.

What is the InChIKey of methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate?

The InChIKey is YLACWPLIOLSFOU-BERHBOFZSA-N. The full InChI is InChI=1S/C27H31BrN4O5/c1-15(2)10-21(30-13-16-11-17(28)8-9-18(16)25(35)37-3)24(34)32-14-27(12-22(32)23(29)33)19-6-4-5-7-20(19)31-26(27)36/h4-9,11,15,21-22,30H,10,12-14H2,1-3H3,(H2,29,33)(H,31,36)/t21-,22-,27-/m0/s1.

What are the key properties of methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate?

methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate has a molecular weight of 571.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 168792868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).