(2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide

C30H32FN5O4 — CID 164885501

IUPAC(2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide
SMILESCC(=O)N[C@@H](CC1CC1)C(=O)N(C)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C30H32FN5O4/c1-18(37)33-25(13-19-7-8-19)27(38)35(2)26(14-20-9-11-21(31)12-10-20)28(39)36-17-30(15-22(36)16-32)23-5-3-4-6-24(23)34-29(30)40/h3-6,9-12,19,22,25-26H,7-8,13-15,17H2,1-2H3,(H,33,37)(H,34,40)/t22-,25-,26-,30-/m0/s1
InChIKeyUWOQPXHCVAYEMO-NHNGLUSSSA-N
MW545.62 g/mol
LogP2.51
Rot. Bonds8

About (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide

(2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide (PubChem CID 164885501) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide
PubChem CID164885501
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide
SMILESCC(=O)N[C@@H](CC1CC1)C(=O)N(C)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C30H32FN5O4/c1-18(37)33-25(13-19-7-8-19)27(38)35(2)26(14-20-9-11-21(31)12-10-20)28(39)36-17-30(15-22(36)16-32)23-5-3-4-6-24(23)34-29(30)40/h3-6,9-12,19,22,25-26H,7-8,13-15,17H2,1-2H3,(H,33,37)(H,34,40)/t22-,25-,26-,30-/m0/s1
InChIKeyUWOQPXHCVAYEMO-NHNGLUSSSA-N
XLogP2.51
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide (CID 164885501) is (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide is CC(=O)N[C@@H](CC1CC1)C(=O)N(C)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide?
The InChIKey is UWOQPXHCVAYEMO-NHNGLUSSSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-18(37)33-25(13-19-7-8-19)27(38)35(2)26(14-20-9-11-21(31)12-10-20)28(39)36-17-30(15-22(36)16-32)23-5-3-4-6-24(23)34-29(30)40/h3-6,9-12,19,22,25-26H,7-8,13-15,17H2,1-2H3,(H,33,37)(H,34,40)/t22-,25-,26-,30-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide?
(2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide has a molecular weight of 545.62 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-cyclopropyl-N-methylpropanamide is sourced from PubChem (CID 164885501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).