benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate

C29H32N4O4 — CID 163372916

About benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate

benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate (PubChem CID 163372916) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate
• PubChem CID: 163372916
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OCc1ccccc1)[C@@]1(C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccccc23)CC1C(C)C
• InChI: InChI=1S/C29H32N4O4/c1-4-33(27(36)37-17-20-10-6-5-7-11-20)29(15-23(29)19(2)3)26(35)32-18-28(14-21(32)16-30)22-12-8-9-13-24(22)31-25(28)34/h5-13,19,21,23H,4,14-15,17-18H2,1-3H3,(H,31,34)/t21-,23?,28-,29-/m0/s1
• InChIKey: HHUUZTCHPOTHQC-XJPKRFGJSA-N
• XLogP: 4.07
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate?

The IUPAC name of benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate (CID 163372916) is benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate.

What is the SMILES notation for benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate?

The canonical SMILES for benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)[C@@]1(C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccccc23)CC1C(C)C.

What is the InChIKey of benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate?

The InChIKey is HHUUZTCHPOTHQC-XJPKRFGJSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-4-33(27(36)37-17-20-10-6-5-7-11-20)29(15-23(29)19(2)3)26(35)32-18-28(14-21(32)16-30)22-12-8-9-13-24(22)31-25(28)34/h5-13,19,21,23H,4,14-15,17-18H2,1-3H3,(H,31,34)/t21-,23?,28-,29-/m0/s1.

What are the key properties of benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate?

benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate has a molecular weight of 500.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-N-ethylcarbamate is sourced from PubChem (CID 163372916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).