(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide

C29H38F3N5O4 — CID 164885463

IUPAC(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](CC(C)(C)C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C29H38F3N5O4/c1-17(2)12-21(35(6)23(38)22(14-27(3,4)5)36(7)26(41)29(30,31)32)24(39)37-16-28(13-18(37)15-33)19-10-8-9-11-20(19)34-25(28)40/h8-11,17-18,21-22H,12-14,16H2,1-7H3,(H,34,40)/t18-,21-,22-,28-/m0/s1
InChIKeyAGWMOSYMSMIGAU-ZYAAQSTJSA-N
MW577.65 g/mol
LogP3.70
Rot. Bonds7

About (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide

(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide (PubChem CID 164885463) has the molecular formula C29H38F3N5O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide
PubChem CID164885463
Molecular FormulaC29H38F3N5O4
Molecular Weight577.65 g/mol
Exact Mass577.29
IUPAC Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](CC(C)(C)C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C29H38F3N5O4/c1-17(2)12-21(35(6)23(38)22(14-27(3,4)5)36(7)26(41)29(30,31)32)24(39)37-16-28(13-18(37)15-33)19-10-8-9-11-20(19)34-25(28)40/h8-11,17-18,21-22H,12-14,16H2,1-7H3,(H,34,40)/t18-,21-,22-,28-/m0/s1
InChIKeyAGWMOSYMSMIGAU-ZYAAQSTJSA-N
XLogP3.70
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide (CID 164885463) is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide 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](CC(C)(C)C)N(C)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide?
The InChIKey is AGWMOSYMSMIGAU-ZYAAQSTJSA-N. The full InChI is InChI=1S/C29H38F3N5O4/c1-17(2)12-21(35(6)23(38)22(14-27(3,4)5)36(7)26(41)29(30,31)32)24(39)37-16-28(13-18(37)15-33)19-10-8-9-11-20(19)34-25(28)40/h8-11,17-18,21-22H,12-14,16H2,1-7H3,(H,34,40)/t18-,21-,22-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide?
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide has a molecular weight of 577.65 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,4,4-trimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanamide is sourced from PubChem (CID 164885463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).