4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid

C23H32N2O5 — CID 162670325

IUPAC4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid
SMILESCC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(CCCC(=O)O)c1ccccc12
InChIInChI=1S/C23H32N2O5/c1-15(2)19-23(12-14-25(19)21(29)30-22(3,4)5)16-9-6-7-10-17(16)24(20(23)28)13-8-11-18(26)27/h6-7,9-10,15,19H,8,11-14H2,1-5H3,(H,26,27)/t19-,23-/m0/s1
InChIKeyISJZEHIHMVOOKS-CVDCTZTESA-N
MW416.52 g/mol
LogP3.80
Rot. Bonds5

About 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid

4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid (PubChem CID 162670325) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid
PubChem CID162670325
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid
SMILESCC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(CCCC(=O)O)c1ccccc12
InChIInChI=1S/C23H32N2O5/c1-15(2)19-23(12-14-25(19)21(29)30-22(3,4)5)16-9-6-7-10-17(16)24(20(23)28)13-8-11-18(26)27/h6-7,9-10,15,19H,8,11-14H2,1-5H3,(H,26,27)/t19-,23-/m0/s1
InChIKeyISJZEHIHMVOOKS-CVDCTZTESA-N
XLogP3.80
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid 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 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
The IUPAC name of 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid (CID 162670325) is 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
The canonical SMILES for 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid is CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(CCCC(=O)O)c1ccccc12.
What is the InChIKey of 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
The InChIKey is ISJZEHIHMVOOKS-CVDCTZTESA-N. The full InChI is InChI=1S/C23H32N2O5/c1-15(2)19-23(12-14-25(19)21(29)30-22(3,4)5)16-9-6-7-10-17(16)24(20(23)28)13-8-11-18(26)27/h6-7,9-10,15,19H,8,11-14H2,1-5H3,(H,26,27)/t19-,23-/m0/s1.
What are the key properties of 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid has a molecular weight of 416.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2'S,3S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid is sourced from PubChem (CID 162670325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).