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

C27H29Cl2F2N3O4 — CID 67296711

IUPAC[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C27H29Cl2F2N3O4/c1-26(2,3)11-21-27(13-32,17-9-20(31)18(29)10-19(17)30)23(14-5-4-6-15(28)7-14)24(34-21)25(37)38-12-16(35)8-22(33)36/h4-7,9-10,16,21,23-24,34-35H,8,11-12H2,1-3H3,(H2,33,36)/t16-,21-,23-,24+,27-/m0/s1
InChIKeyAVZQAAIYXKXLJV-DANPCTHISA-N
MW568.45 g/mol
LogP4.37
Rot. Bonds8

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

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 67296711) has the molecular formula C27H29Cl2F2N3O4 and a molecular weight of 568.45 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID67296711
Molecular FormulaC27H29Cl2F2N3O4
Molecular Weight568.45 g/mol
Exact Mass567.15
IUPAC Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C27H29Cl2F2N3O4/c1-26(2,3)11-21-27(13-32,17-9-20(31)18(29)10-19(17)30)23(14-5-4-6-15(28)7-14)24(34-21)25(37)38-12-16(35)8-22(33)36/h4-7,9-10,16,21,23-24,34-35H,8,11-12H2,1-3H3,(H2,33,36)/t16-,21-,23-,24+,27-/m0/s1
InChIKeyAVZQAAIYXKXLJV-DANPCTHISA-N
XLogP4.37
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(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,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 67296711) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(F)c(Cl)cc1F.
What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is AVZQAAIYXKXLJV-DANPCTHISA-N. The full InChI is InChI=1S/C27H29Cl2F2N3O4/c1-26(2,3)11-21-27(13-32,17-9-20(31)18(29)10-19(17)30)23(14-5-4-6-15(28)7-14)24(34-21)25(37)38-12-16(35)8-22(33)36/h4-7,9-10,16,21,23-24,34-35H,8,11-12H2,1-3H3,(H2,33,36)/t16-,21-,23-,24+,27-/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 568.45 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).