(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide

C35H36F3N5O3 — CID 164885460

IUPAC(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide
SMILESCN(C(=O)[C@@H](NCc1cc(F)c(F)cc1F)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C35H36F3N5O3/c1-34(2,3)30(40-19-22-15-26(37)27(38)16-25(22)36)32(45)42(4)29(14-21-10-6-5-7-11-21)31(44)43-20-35(17-23(43)18-39)24-12-8-9-13-28(24)41-33(35)46/h5-13,15-16,23,29-30,40H,14,17,19-20H2,1-4H3,(H,41,46)/t23-,29-,30+,35-/m0/s1
InChIKeyVUBIUYCQNGNHJZ-ALDASUBGSA-N
MW631.70 g/mol
LogP4.69
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide

(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide (PubChem CID 164885460) has the molecular formula C35H36F3N5O3 and a molecular weight of 631.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide
PubChem CID164885460
Molecular FormulaC35H36F3N5O3
Molecular Weight631.70 g/mol
Exact Mass631.28
IUPAC Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide
SMILESCN(C(=O)[C@@H](NCc1cc(F)c(F)cc1F)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C35H36F3N5O3/c1-34(2,3)30(40-19-22-15-26(37)27(38)16-25(22)36)32(45)42(4)29(14-21-10-6-5-7-11-21)31(44)43-20-35(17-23(43)18-39)24-12-8-9-13-28(24)41-33(35)46/h5-13,15-16,23,29-30,40H,14,17,19-20H2,1-4H3,(H,41,46)/t23-,29-,30+,35-/m0/s1
InChIKeyVUBIUYCQNGNHJZ-ALDASUBGSA-N
XLogP4.69
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.70
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide (CID 164885460) is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide is CN(C(=O)[C@@H](NCc1cc(F)c(F)cc1F)C(C)(C)C)[C@@H](Cc1ccccc1)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]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide?
The InChIKey is VUBIUYCQNGNHJZ-ALDASUBGSA-N. The full InChI is InChI=1S/C35H36F3N5O3/c1-34(2,3)30(40-19-22-15-26(37)27(38)16-25(22)36)32(45)42(4)29(14-21-10-6-5-7-11-21)31(44)43-20-35(17-23(43)18-39)24-12-8-9-13-28(24)41-33(35)46/h5-13,15-16,23,29-30,40H,14,17,19-20H2,1-4H3,(H,41,46)/t23-,29-,30+,35-/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]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide?
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide has a molecular weight of 631.70 g/mol, XLogP of 4.69, 8 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]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide is sourced from PubChem (CID 164885460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).