benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H39N5O5 — CID 164885458

About benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 164885458) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 164885458
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C36H39N5O5/c1-35(2,3)30(39-34(45)46-22-25-15-9-6-10-16-25)32(43)40(4)29(19-24-13-7-5-8-14-24)31(42)41-23-36(20-26(41)21-37)27-17-11-12-18-28(27)38-33(36)44/h5-18,26,29-30H,19-20,22-23H2,1-4H3,(H,38,44)(H,39,45)/t26-,29-,30+,36-/m0/s1
• InChIKey: GQKHNZIGAXRNCV-ZINXIJDQSA-N
• XLogP: 4.41
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 164885458) is benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GQKHNZIGAXRNCV-ZINXIJDQSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-35(2,3)30(39-34(45)46-22-25-15-9-6-10-16-25)32(43)40(4)29(19-24-13-7-5-8-14-24)31(42)41-23-36(20-26(41)21-37)27-17-11-12-18-28(27)38-33(36)44/h5-18,26,29-30H,19-20,22-23H2,1-4H3,(H,38,44)(H,39,45)/t26-,29-,30+,36-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 621.74 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164885458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).