N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide

C34H41FN6O5 — CID 164885496

IUPACN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)N1CCOCC1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C34H41FN6O5/c1-33(2,3)19-28(30(43)41-21-34(18-24(41)20-36)25-7-5-6-8-26(25)37-31(34)44)39(4)29(42)27(17-22-9-11-23(35)12-10-22)38-32(45)40-13-15-46-16-14-40/h5-12,24,27-28H,13-19,21H2,1-4H3,(H,37,44)(H,38,45)/t24-,27-,28-,34-/m0/s1
InChIKeyFTYKZYSSMYIWAV-SIUKSCPMSA-N
MW632.74 g/mol
LogP3.06
Rot. Bonds7

About N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 164885496) has the molecular formula C34H41FN6O5 and a molecular weight of 632.74 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]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID164885496
Molecular FormulaC34H41FN6O5
Molecular Weight632.74 g/mol
Exact Mass632.31
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)N1CCOCC1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C34H41FN6O5/c1-33(2,3)19-28(30(43)41-21-34(18-24(41)20-36)25-7-5-6-8-26(25)37-31(34)44)39(4)29(42)27(17-22-9-11-23(35)12-10-22)38-32(45)40-13-15-46-16-14-40/h5-12,24,27-28H,13-19,21H2,1-4H3,(H,37,44)(H,38,45)/t24-,27-,28-,34-/m0/s1
InChIKeyFTYKZYSSMYIWAV-SIUKSCPMSA-N
XLogP3.06
TPSA135.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide 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]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 164885496) is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide.
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]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is CN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)N1CCOCC1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is FTYKZYSSMYIWAV-SIUKSCPMSA-N. The full InChI is InChI=1S/C34H41FN6O5/c1-33(2,3)19-28(30(43)41-21-34(18-24(41)20-36)25-7-5-6-8-26(25)37-31(34)44)39(4)29(42)27(17-22-9-11-23(35)12-10-22)38-32(45)40-13-15-46-16-14-40/h5-12,24,27-28H,13-19,21H2,1-4H3,(H,37,44)(H,38,45)/t24-,27-,28-,34-/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]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 632.74 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 164885496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).