[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate

C34H35Cl2F2N3O5 — CID 67296785

IUPAC[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C34H35Cl2F2N3O5/c1-33(2,15-19-7-10-22(45-3)11-8-19)16-27-34(18-39,24-12-9-20(35)13-26(24)37)29(23-5-4-6-25(36)30(23)38)31(41-27)32(44)46-17-21(42)14-28(40)43/h4-13,21,27,29,31,41-42H,14-17H2,1-3H3,(H2,40,43)/t21-,27-,29-,31+,34-/m0/s1
InChIKeyQWPVERBUUPQBAB-NWQSNHMRSA-N
MW674.57 g/mol
LogP5.60
Rot. Bonds12

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate (PubChem CID 67296785) has the molecular formula C34H35Cl2F2N3O5 and a molecular weight of 674.57 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
PubChem CID67296785
Molecular FormulaC34H35Cl2F2N3O5
Molecular Weight674.57 g/mol
Exact Mass673.19
IUPAC Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C34H35Cl2F2N3O5/c1-33(2,15-19-7-10-22(45-3)11-8-19)16-27-34(18-39,24-12-9-20(35)13-26(24)37)29(23-5-4-6-25(36)30(23)38)31(41-27)32(44)46-17-21(42)14-28(40)43/h4-13,21,27,29,31,41-42H,14-17H2,1-3H3,(H2,40,43)/t21-,27-,29-,31+,34-/m0/s1
InChIKeyQWPVERBUUPQBAB-NWQSNHMRSA-N
XLogP5.60
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.57
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate (CID 67296785) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate is COc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
The InChIKey is QWPVERBUUPQBAB-NWQSNHMRSA-N. The full InChI is InChI=1S/C34H35Cl2F2N3O5/c1-33(2,15-19-7-10-22(45-3)11-8-19)16-27-34(18-39,24-12-9-20(35)13-26(24)37)29(23-5-4-6-25(36)30(23)38)31(41-27)32(44)46-17-21(42)14-28(40)43/h4-13,21,27,29,31,41-42H,14-17H2,1-3H3,(H2,40,43)/t21-,27-,29-,31+,34-/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate has a molecular weight of 674.57 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).