[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate

C38H43Cl2FN4O4 — CID 52938866

IUPAC[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@@H](N)Cc3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C38H43Cl2FN4O4/c1-37(2,3)20-30-38(26-17-12-22(39)19-29(26)44-36(38)48)31(25-10-7-11-27(40)32(25)41)33(45-30)34(46)43-23-13-15-24(16-14-23)49-35(47)28(42)18-21-8-5-4-6-9-21/h4-12,17,19,23-24,28,30-31,33,45H,13-16,18,20,42H2,1-3H3,(H,43,46)(H,44,48)/t23?,24?,28-,30+,31-,33+,38-/m0/s1
InChIKeyKFOMAXVKJYLIHN-RGUYMSHQSA-N
MW709.69 g/mol
LogP6.42
Rot. Bonds8

About [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate

[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 52938866) has the molecular formula C38H43Cl2FN4O4 and a molecular weight of 709.69 g/mol. Its IUPAC name is [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID52938866
Molecular FormulaC38H43Cl2FN4O4
Molecular Weight709.69 g/mol
Exact Mass708.26
IUPAC Name[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@@H](N)Cc3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C38H43Cl2FN4O4/c1-37(2,3)20-30-38(26-17-12-22(39)19-29(26)44-36(38)48)31(25-10-7-11-27(40)32(25)41)33(45-30)34(46)43-23-13-15-24(16-14-23)49-35(47)28(42)18-21-8-5-4-6-9-21/h4-12,17,19,23-24,28,30-31,33,45H,13-16,18,20,42H2,1-3H3,(H,43,46)(H,44,48)/t23?,24?,28-,30+,31-,33+,38-/m0/s1
InChIKeyKFOMAXVKJYLIHN-RGUYMSHQSA-N
XLogP6.42
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate 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'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate (CID 52938866) is [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate is CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@@H](N)Cc3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is KFOMAXVKJYLIHN-RGUYMSHQSA-N. The full InChI is InChI=1S/C38H43Cl2FN4O4/c1-37(2,3)20-30-38(26-17-12-22(39)19-29(26)44-36(38)48)31(25-10-7-11-27(40)32(25)41)33(45-30)34(46)43-23-13-15-24(16-14-23)49-35(47)28(42)18-21-8-5-4-6-9-21/h4-12,17,19,23-24,28,30-31,33,45H,13-16,18,20,42H2,1-3H3,(H,43,46)(H,44,48)/t23?,24?,28-,30+,31-,33+,38-/m0/s1.
What are the key properties of [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate?
[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 709.69 g/mol, XLogP of 6.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 52938866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).