(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide

C25H24N4O3 — CID 168758750

IUPAC(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](Cc1ccccc1)C(=O)NC1CC1)C(=O)Nc1ccccc12
InChIInChI=1S/C25H24N4O3/c1-26-21-14-25(19-9-5-6-10-20(19)28-24(25)32)15-29(21)23(31)18(22(30)27-17-11-12-17)13-16-7-3-2-4-8-16/h2-10,17-18,21H,11-15H2,(H,27,30)(H,28,32)/t18-,21-,25-/m0/s1
InChIKeyFRVSEMHBJYRZKW-HMHJJOSWSA-N
MW428.49 g/mol
LogP2.49
Rot. Bonds5

About (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide

(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide (PubChem CID 168758750) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide
PubChem CID168758750
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](Cc1ccccc1)C(=O)NC1CC1)C(=O)Nc1ccccc12
InChIInChI=1S/C25H24N4O3/c1-26-21-14-25(19-9-5-6-10-20(19)28-24(25)32)15-29(21)23(31)18(22(30)27-17-11-12-17)13-16-7-3-2-4-8-16/h2-10,17-18,21H,11-15H2,(H,27,30)(H,28,32)/t18-,21-,25-/m0/s1
InChIKeyFRVSEMHBJYRZKW-HMHJJOSWSA-N
XLogP2.49
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide?
The IUPAC name of (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide (CID 168758750) is (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](Cc1ccccc1)C(=O)NC1CC1)C(=O)Nc1ccccc12.
What is the InChIKey of (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide?
The InChIKey is FRVSEMHBJYRZKW-HMHJJOSWSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-26-21-14-25(19-9-5-6-10-20(19)28-24(25)32)15-29(21)23(31)18(22(30)27-17-11-12-17)13-16-7-3-2-4-8-16/h2-10,17-18,21H,11-15H2,(H,27,30)(H,28,32)/t18-,21-,25-/m0/s1.
What are the key properties of (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide?
(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide has a molecular weight of 428.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide is sourced from PubChem (CID 168758750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).