N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide

C29H32FN5O4 — CID 164885562

About N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 164885562) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide
• PubChem CID: 164885562
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide
• SMILES: CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](C)NC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H32FN5O4/c1-17(2)13-24(34(4)26(37)18(3)32-25(36)19-9-11-20(30)12-10-19)27(38)35-16-29(14-21(35)15-31)22-7-5-6-8-23(22)33-28(29)39/h5-12,17-18,21,24H,13-14,16H2,1-4H3,(H,32,36)(H,33,39)/t18-,21-,24-,29-/m0/s1
• InChIKey: HIZIZHAYPYNSGR-WLAROTNRSA-N
• XLogP: 2.83
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide (CID 164885562) is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](C)NC(=O)c1ccc(F)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

The InChIKey is HIZIZHAYPYNSGR-WLAROTNRSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-17(2)13-24(34(4)26(37)18(3)32-25(36)19-9-11-20(30)12-10-19)27(38)35-16-29(14-21(35)15-31)22-7-5-6-8-23(22)33-28(29)39/h5-12,17-18,21,24H,13-14,16H2,1-4H3,(H,32,36)(H,33,39)/t18-,21-,24-,29-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 533.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 164885562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).