N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide

C27H37N5O5S — CID 167054352

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide (PubChem CID 167054352) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide
• PubChem CID: 167054352
• Molecular Formula: C27H37N5O5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide
• SMILES: CN(C(=O)C(CC1CC1)NS(C)(=O)=O)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C27H37N5O5S/c1-26(2,3)14-22(31(4)23(33)21(12-17-10-11-17)30-38(5,36)37)24(34)32-16-27(13-18(32)15-28)19-8-6-7-9-20(19)29-25(27)35/h6-9,17-18,21-22,30H,10-14,16H2,1-5H3,(H,29,35)/t18-,21?,22-,27-/m0/s1
• InChIKey: WMMCVFMZROEOQS-WRRVPAFGSA-N
• XLogP: 1.98
• TPSA: 139.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide (CID 167054352) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide.

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

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide is CN(C(=O)C(CC1CC1)NS(C)(=O)=O)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide?

The InChIKey is WMMCVFMZROEOQS-WRRVPAFGSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-26(2,3)14-22(31(4)23(33)21(12-17-10-11-17)30-38(5,36)37)24(34)32-16-27(13-18(32)15-28)19-8-6-7-9-20(19)29-25(27)35/h6-9,17-18,21-22,30H,10-14,16H2,1-5H3,(H,29,35)/t18-,21?,22-,27-/m0/s1.

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

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide has a molecular weight of 543.69 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide is sourced from PubChem (CID 167054352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).