[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohexylethyl)pyrrolidine-2-carboxylate

C30H33Cl2F2N3O4 — CID 67296623

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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate
SMILESCC(C1CCCCC1)[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H33Cl2F2N3O4/c1-16(17-6-3-2-4-7-17)28-30(15-35,21-11-10-18(31)12-23(21)33)25(20-8-5-9-22(32)26(20)34)27(37-28)29(40)41-14-19(38)13-24(36)39/h5,8-12,16-17,19,25,27-28,37-38H,2-4,6-7,13-14H2,1H3,(H2,36,39)/t16?,19-,25-,27+,28-,30+/m0/s1
InChIKeyLURKAHZLOBJXLF-LBYFXLHHSA-N
MW608.51 g/mol
LogP5.15
Rot. Bonds9

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-(1-cyclohexylethyl)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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate (PubChem CID 67296623) has the molecular formula C30H33Cl2F2N3O4 and a molecular weight of 608.51 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-(1-cyclohexylethyl)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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate
PubChem CID67296623
Molecular FormulaC30H33Cl2F2N3O4
Molecular Weight608.51 g/mol
Exact Mass607.18
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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate
SMILESCC(C1CCCCC1)[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H33Cl2F2N3O4/c1-16(17-6-3-2-4-7-17)28-30(15-35,21-11-10-18(31)12-23(21)33)25(20-8-5-9-22(32)26(20)34)27(37-28)29(40)41-14-19(38)13-24(36)39/h5,8-12,16-17,19,25,27-28,37-38H,2-4,6-7,13-14H2,1H3,(H2,36,39)/t16?,19-,25-,27+,28-,30+/m0/s1
InChIKeyLURKAHZLOBJXLF-LBYFXLHHSA-N
XLogP5.15
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-cyclohexylethyl)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-(1-cyclohexylethyl)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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate (CID 67296623) 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-(1-cyclohexylethyl)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-(1-cyclohexylethyl)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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate is CC(C1CCCCC1)[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate?
The InChIKey is LURKAHZLOBJXLF-LBYFXLHHSA-N. The full InChI is InChI=1S/C30H33Cl2F2N3O4/c1-16(17-6-3-2-4-7-17)28-30(15-35,21-11-10-18(31)12-23(21)33)25(20-8-5-9-22(32)26(20)34)27(37-28)29(40)41-14-19(38)13-24(36)39/h5,8-12,16-17,19,25,27-28,37-38H,2-4,6-7,13-14H2,1H3,(H2,36,39)/t16?,19-,25-,27+,28-,30+/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-(1-cyclohexylethyl)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-(1-cyclohexylethyl)pyrrolidine-2-carboxylate has a molecular weight of 608.51 g/mol, XLogP of 5.15, 9 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,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohexylethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).