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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide

C33H40FN5O4 — CID 164885464

IUPACN-[(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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide
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)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C33H40FN5O4/c1-20(2)15-27(30(42)39-19-33(16-23(39)18-35)24-9-7-8-10-25(24)37-31(33)43)38(6)29(41)26(17-32(3,4)5)36-28(40)21-11-13-22(34)14-12-21/h7-14,20,23,26-27H,15-17,19H2,1-6H3,(H,36,40)(H,37,43)/t23-,26-,27-,33-/m0/s1
InChIKeyZFBYNQCVMUMBEU-ZOAKZKCQSA-N
MW589.71 g/mol
LogP4.25
Rot. Bonds8

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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide (PubChem CID 164885464) has the molecular formula C33H40FN5O4 and a molecular weight of 589.71 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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide
PubChem CID164885464
Molecular FormulaC33H40FN5O4
Molecular Weight589.71 g/mol
Exact Mass589.31
IUPAC NameN-[(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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide
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)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C33H40FN5O4/c1-20(2)15-27(30(42)39-19-33(16-23(39)18-35)24-9-7-8-10-25(24)37-31(33)43)38(6)29(41)26(17-32(3,4)5)36-28(40)21-11-13-22(34)14-12-21/h7-14,20,23,26-27H,15-17,19H2,1-6H3,(H,36,40)(H,37,43)/t23-,26-,27-,33-/m0/s1
InChIKeyZFBYNQCVMUMBEU-ZOAKZKCQSA-N
XLogP4.25
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide with MolForge

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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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide (CID 164885464) 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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-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](CC(C)(C)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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide?
The InChIKey is ZFBYNQCVMUMBEU-ZOAKZKCQSA-N. The full InChI is InChI=1S/C33H40FN5O4/c1-20(2)15-27(30(42)39-19-33(16-23(39)18-35)24-9-7-8-10-25(24)37-31(33)43)38(6)29(41)26(17-32(3,4)5)36-28(40)21-11-13-22(34)14-12-21/h7-14,20,23,26-27H,15-17,19H2,1-6H3,(H,36,40)(H,37,43)/t23-,26-,27-,33-/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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide has a molecular weight of 589.71 g/mol, XLogP of 4.25, 8 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]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 164885464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).