tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate

C25H31N5O5 — CID 168892741

IUPACtert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)C(=O)N2C[C@]3(CC2C#N)C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C25H31N5O5/c1-24(2,3)35-23(34)28-16-10-8-15(9-11-16)27-20(31)21(32)30-14-25(12-17(30)13-26)18-6-4-5-7-19(18)29-22(25)33/h4-7,15-17H,8-12,14H2,1-3H3,(H,27,31)(H,28,34)(H,29,33)/t15?,16?,17?,25-/m0/s1
InChIKeyAKTWVCMSABZAPF-AFKNUFNFSA-N
MW481.55 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate (PubChem CID 168892741) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
PubChem CID168892741
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nametert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)C(=O)N2C[C@]3(CC2C#N)C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C25H31N5O5/c1-24(2,3)35-23(34)28-16-10-8-15(9-11-16)27-20(31)21(32)30-14-25(12-17(30)13-26)18-6-4-5-7-19(18)29-22(25)33/h4-7,15-17H,8-12,14H2,1-3H3,(H,27,31)(H,28,34)(H,29,33)/t15?,16?,17?,25-/m0/s1
InChIKeyAKTWVCMSABZAPF-AFKNUFNFSA-N
XLogP1.95
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate (CID 168892741) is tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)C(=O)N2C[C@]3(CC2C#N)C(=O)Nc2ccccc23)CC1.
What is the InChIKey of tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate?
The InChIKey is AKTWVCMSABZAPF-AFKNUFNFSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-24(2,3)35-23(34)28-16-10-8-15(9-11-16)27-20(31)21(32)30-14-25(12-17(30)13-26)18-6-4-5-7-19(18)29-22(25)33/h4-7,15-17H,8-12,14H2,1-3H3,(H,27,31)(H,28,34)(H,29,33)/t15?,16?,17?,25-/m0/s1.
What are the key properties of tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 168892741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).