benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate

C33H40N4O5 — CID 164885563

About benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate

benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 164885563) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 164885563
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate
• SMILES: CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H40N4O5/c1-21(2)24(15-28(38)42-19-22-11-7-6-8-12-22)29(39)35-27(17-32(3,4)5)30(40)37-20-33(16-23(37)18-34)25-13-9-10-14-26(25)36-31(33)41/h6-14,21,23-24,27H,15-17,19-20H2,1-5H3,(H,35,39)(H,36,41)/t23-,24-,27-,33-/m0/s1
• InChIKey: TYOZMQHNHGSFMQ-GWXCHPEDSA-N
• XLogP: 4.33
• TPSA: 128.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate (CID 164885563) is benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate is CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is TYOZMQHNHGSFMQ-GWXCHPEDSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-21(2)24(15-28(38)42-19-22-11-7-6-8-12-22)29(39)35-27(17-32(3,4)5)30(40)37-20-33(16-23(37)18-34)25-13-9-10-14-26(25)36-31(33)41/h6-14,21,23-24,27H,15-17,19-20H2,1-5H3,(H,35,39)(H,36,41)/t23-,24-,27-,33-/m0/s1.

What are the key properties of benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 572.71 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 164885563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).