tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate

C32H37FN4O5 — CID 169489772

About tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate

tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate (PubChem CID 169489772) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate
• PubChem CID: 169489772
• Molecular Formula: C32H37FN4O5
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.27
• IUPAC Name: tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C32H37FN4O5/c1-19(2)27(36-30(41)42-31(3,4)5)26(38)15-21(14-20-10-12-22(33)13-11-20)28(39)37-18-32(16-23(37)17-34)24-8-6-7-9-25(24)35-29(32)40/h6-13,19,21,23,27H,14-16,18H2,1-5H3,(H,35,40)(H,36,41)/t21-,23+,27+,32+/m1/s1
• InChIKey: RERGSTKOGPHVBB-WJIAHMBVSA-N
• XLogP: 4.51
• TPSA: 128.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate (CID 169489772) is tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate?

The InChIKey is RERGSTKOGPHVBB-WJIAHMBVSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-19(2)27(36-30(41)42-31(3,4)5)26(38)15-21(14-20-10-12-22(33)13-11-20)28(39)37-18-32(16-23(37)17-34)24-8-6-7-9-25(24)35-29(32)40/h6-13,19,21,23,27H,14-16,18H2,1-5H3,(H,35,40)(H,36,41)/t21-,23+,27+,32+/m1/s1.

What are the key properties of tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate?

tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate has a molecular weight of 576.67 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,6R)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 169489772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).