benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate

C34H35Cl2F2N3O5 — CID 45137283

IUPACbenzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35Cl2F2N3O5/c1-33(2,32(45)46-18-20-7-4-3-5-8-20)16-27-34(19-39,24-12-11-21(35)15-26(24)37)28(23-9-6-10-25(36)29(23)38)30(41-27)31(44)40-14-13-22(43)17-42/h3-12,15,22,27-28,30,41-43H,13-14,16-18H2,1-2H3,(H,40,44)/t22-,27-,28-,30+,34-/m0/s1
InChIKeyGTURBKPUCOERNE-XILUQBMLSA-N
MW674.57 g/mol
LogP5.18
Rot. Bonds12

About benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate

benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate (PubChem CID 45137283) has the molecular formula C34H35Cl2F2N3O5 and a molecular weight of 674.57 g/mol. Its IUPAC name is benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate
PubChem CID45137283
Molecular FormulaC34H35Cl2F2N3O5
Molecular Weight674.57 g/mol
Exact Mass673.19
IUPAC Namebenzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35Cl2F2N3O5/c1-33(2,32(45)46-18-20-7-4-3-5-8-20)16-27-34(19-39,24-12-11-21(35)15-26(24)37)28(23-9-6-10-25(36)29(23)38)30(41-27)31(44)40-14-13-22(43)17-42/h3-12,15,22,27-28,30,41-43H,13-14,16-18H2,1-2H3,(H,40,44)/t22-,27-,28-,30+,34-/m0/s1
InChIKeyGTURBKPUCOERNE-XILUQBMLSA-N
XLogP5.18
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.57
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

(3s,4r,5s)-3-(3-Chloro-2-Fluorophenyl)-4-(4-Chloro-2-Fluorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 59249286
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225559
(2R,3S,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90667274
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 45137139
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45137582
(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45137901
(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45138053
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide
CID 45138054
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide
CID 45138055
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide
CID 45138056
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide
CID 45138198
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide
CID 45138352

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate (CID 45137283) is benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate is CC(C)(C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?
The InChIKey is GTURBKPUCOERNE-XILUQBMLSA-N. The full InChI is InChI=1S/C34H35Cl2F2N3O5/c1-33(2,32(45)46-18-20-7-4-3-5-8-20)16-27-34(19-39,24-12-11-21(35)15-26(24)37)28(23-9-6-10-25(36)29(23)38)30(41-27)31(44)40-14-13-22(43)17-42/h3-12,15,22,27-28,30,41-43H,13-14,16-18H2,1-2H3,(H,40,44)/t22-,27-,28-,30+,34-/m0/s1.
What are the key properties of benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?
benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 674.57 g/mol, XLogP of 5.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 45137283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).