tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C31H44N4O5S — CID 157020649

IUPACtert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(N3CCC[C@@H]3/C=C/S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)CC2C1
InChIInChI=1S/C31H44N4O5S/c1-31(2,3)40-30(37)34-18-22-16-25(17-23(22)19-34)35-13-6-9-24(35)12-14-41(38,39)33-29(36)32-28-26-10-4-7-20(26)15-21-8-5-11-27(21)28/h12,14-15,22-25H,4-11,13,16-19H2,1-3H3,(H2,32,33,36)/b14-12+/t22?,23?,24-,25?/m1/s1
InChIKeyVDCWMCUZOOQMOA-HVJYDRJSSA-N
MW584.78 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 157020649) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID157020649
Molecular FormulaC31H44N4O5S
Molecular Weight584.78 g/mol
Exact Mass584.30
IUPAC Nametert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(N3CCC[C@@H]3/C=C/S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)CC2C1
InChIInChI=1S/C31H44N4O5S/c1-31(2,3)40-30(37)34-18-22-16-25(17-23(22)19-34)35-13-6-9-24(35)12-14-41(38,39)33-29(36)32-28-26-10-4-7-20(26)15-21-8-5-11-27(21)28/h12,14-15,22-25H,4-11,13,16-19H2,1-3H3,(H2,32,33,36)/b14-12+/t22?,23?,24-,25?/m1/s1
InChIKeyVDCWMCUZOOQMOA-HVJYDRJSSA-N
XLogP4.74
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
CID 154996826
1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 163563248
tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate
CID 155007262
tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate
CID 175164811
CID 175724097
CID 175724097
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156840085
1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402505
CID 175724131
CID 175724131
1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine
CID 154648194
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
CID 175947056
CID 175947056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 157020649) is tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(N3CCC[C@@H]3/C=C/S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)CC2C1.
What is the InChIKey of tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is VDCWMCUZOOQMOA-HVJYDRJSSA-N. The full InChI is InChI=1S/C31H44N4O5S/c1-31(2,3)40-30(37)34-18-22-16-25(17-23(22)19-34)35-13-6-9-24(35)12-14-41(38,39)33-29(36)32-28-26-10-4-7-20(26)15-21-8-5-11-27(21)28/h12,14-15,22-25H,4-11,13,16-19H2,1-3H3,(H2,32,33,36)/b14-12+/t22?,23?,24-,25?/m1/s1.
What are the key properties of tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 584.78 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 157020649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).