(2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide

C33H39FN6O4 — CID 164885497

IUPAC(2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1)N1CCCNC1=O)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C33H39FN6O4/c1-32(2,3)18-27(29(42)40-20-33(17-23(40)19-35)24-8-5-6-9-25(24)37-30(33)43)38(4)28(41)26(39-15-7-14-36-31(39)44)16-21-10-12-22(34)13-11-21/h5-6,8-13,23,26-27H,7,14-18,20H2,1-4H3,(H,36,44)(H,37,43)/t23-,26-,27-,33-/m0/s1
InChIKeyITPAPEXBWLZHBQ-ZOAKZKCQSA-N
MW602.71 g/mol
LogP3.43
Rot. Bonds7

About (2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide

(2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide (PubChem CID 164885497) has the molecular formula C33H39FN6O4 and a molecular weight of 602.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide
PubChem CID164885497
Molecular FormulaC33H39FN6O4
Molecular Weight602.71 g/mol
Exact Mass602.30
IUPAC Name(2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1)N1CCCNC1=O)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C33H39FN6O4/c1-32(2,3)18-27(29(42)40-20-33(17-23(40)19-35)24-8-5-6-9-25(24)37-30(33)43)38(4)28(41)26(39-15-7-14-36-31(39)44)16-21-10-12-22(34)13-11-21/h5-6,8-13,23,26-27H,7,14-18,20H2,1-4H3,(H,36,44)(H,37,43)/t23-,26-,27-,33-/m0/s1
InChIKeyITPAPEXBWLZHBQ-ZOAKZKCQSA-N
XLogP3.43
TPSA125.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide 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]-4,4-dimethyl-1-oxopentan-2-yl]-3-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide?
The IUPAC name of (2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide (CID 164885497) is (2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for (2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide is CN(C(=O)[C@H](Cc1ccc(F)cc1)N1CCCNC1=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 (2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide?
The InChIKey is ITPAPEXBWLZHBQ-ZOAKZKCQSA-N. The full InChI is InChI=1S/C33H39FN6O4/c1-32(2,3)18-27(29(42)40-20-33(17-23(40)19-35)24-8-5-6-9-25(24)37-30(33)43)38(4)28(41)26(39-15-7-14-36-31(39)44)16-21-10-12-22(34)13-11-21/h5-6,8-13,23,26-27H,7,14-18,20H2,1-4H3,(H,36,44)(H,37,43)/t23-,26-,27-,33-/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]-4,4-dimethyl-1-oxopentan-2-yl]-3-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide?
(2S)-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-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide has a molecular weight of 602.71 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 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]-4,4-dimethyl-1-oxopentan-2-yl]-3-(4-fluorophenyl)-N-methyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 164885497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).