(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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide

C33H39FN6O4 — CID 164885438

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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)NC1CC1)[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)17-27(29(42)40-19-33(16-23(40)18-35)24-7-5-6-8-25(24)37-30(33)43)39(4)28(41)26(38-31(44)36-22-13-14-22)15-20-9-11-21(34)12-10-20/h5-12,22-23,26-27H,13-17,19H2,1-4H3,(H,37,43)(H2,36,38,44)/t23-,26-,27-,33-/m0/s1
InChIKeyYGQVYNSZRDMESI-ZOAKZKCQSA-N
MW602.71 g/mol
LogP3.48
Rot. Bonds8

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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide

(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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide (PubChem CID 164885438) 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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide.

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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide
PubChem CID164885438
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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)NC1CC1)[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)17-27(29(42)40-19-33(16-23(40)18-35)24-7-5-6-8-25(24)37-30(33)43)39(4)28(41)26(38-31(44)36-22-13-14-22)15-20-9-11-21(34)12-10-20/h5-12,22-23,26-27H,13-17,19H2,1-4H3,(H,37,43)(H2,36,38,44)/t23-,26-,27-,33-/m0/s1
InChIKeyYGQVYNSZRDMESI-ZOAKZKCQSA-N
XLogP3.48
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.48
H-Bond Donors ≤ 53
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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide 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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide?
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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide (CID 164885438) 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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide.
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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide?
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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide is CN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)NC1CC1)[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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide?
The InChIKey is YGQVYNSZRDMESI-ZOAKZKCQSA-N. The full InChI is InChI=1S/C33H39FN6O4/c1-32(2,3)17-27(29(42)40-19-33(16-23(40)18-35)24-7-5-6-8-25(24)37-30(33)43)39(4)28(41)26(38-31(44)36-22-13-14-22)15-20-9-11-21(34)12-10-20/h5-12,22-23,26-27H,13-17,19H2,1-4H3,(H,37,43)(H2,36,38,44)/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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide?
(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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide has a molecular weight of 602.71 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 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]-2-(cyclopropylcarbamoylamino)-3-(4-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 164885438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).