(2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide

C28H40F3N5O4 — CID 166840392

About (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 166840392) has the molecular formula C28H40F3N5O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 166840392
• Molecular Formula: C28H40F3N5O4
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C2CCCC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O
• InChI: InChI=1S/C28H40F3N5O4/c1-26(2,3)21(34-25(40)28(29,30)31)24(39)36-15-18(16-6-4-5-7-16)13-20(36)23(38)33-19(14-32)12-17-8-9-27(10-11-27)35-22(17)37/h16-21H,4-13,15H2,1-3H3,(H,33,38)(H,34,40)(H,35,37)/t17-,18?,19-,20-,21+/m0/s1
• InChIKey: BSRFLMVLBRLWHK-DMEROMKCSA-N
• XLogP: 2.94
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 166840392) is (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C2CCCC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is BSRFLMVLBRLWHK-DMEROMKCSA-N. The full InChI is InChI=1S/C28H40F3N5O4/c1-26(2,3)21(34-25(40)28(29,30)31)24(39)36-15-18(16-6-4-5-7-16)13-20(36)23(38)33-19(14-32)12-17-8-9-27(10-11-27)35-22(17)37/h16-21H,4-13,15H2,1-3H3,(H,33,38)(H,34,40)(H,35,37)/t17-,18?,19-,20-,21+/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166840392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).