dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate

C53H51Cl2F2N3O9 — CID 152783597

IUPACdibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate
SMILESCOc1cc(C(=O)OCC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)ccc1CC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C53H51Cl2F2N3O9/c1-52(2,3)27-44-53(31-58,38-21-20-36(54)26-40(38)56)47(37-16-11-17-39(55)48(37)57)49(60-44)42(61)24-34-18-19-35(25-43(34)66-4)50(64)69-30-45(62)59-41(51(65)68-29-33-14-9-6-10-15-33)22-23-46(63)67-28-32-12-7-5-8-13-32/h5-21,25-26,41,44,47,49,60H,22-24,27-30H2,1-4H3,(H,59,62)/t41-,44-,47-,49-,53-/m0/s1
InChIKeyRSHGOTRXBCLFKV-MZKBNUGYSA-N
MW982.90 g/mol
LogP9.32
Rot. Bonds19

About dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate

dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate (PubChem CID 152783597) has the molecular formula C53H51Cl2F2N3O9 and a molecular weight of 982.90 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate
PubChem CID152783597
Molecular FormulaC53H51Cl2F2N3O9
Molecular Weight982.90 g/mol
Exact Mass981.30
IUPAC Namedibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate
SMILESCOc1cc(C(=O)OCC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)ccc1CC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C53H51Cl2F2N3O9/c1-52(2,3)27-44-53(31-58,38-21-20-36(54)26-40(38)56)47(37-16-11-17-39(55)48(37)57)49(60-44)42(61)24-34-18-19-35(25-43(34)66-4)50(64)69-30-45(62)59-41(51(65)68-29-33-14-9-6-10-15-33)22-23-46(63)67-28-32-12-7-5-8-13-32/h5-21,25-26,41,44,47,49,60H,22-24,27-30H2,1-4H3,(H,59,62)/t41-,44-,47-,49-,53-/m0/s1
InChIKeyRSHGOTRXBCLFKV-MZKBNUGYSA-N
XLogP9.32
TPSA170.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.90
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate (CID 152783597) is dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate is COc1cc(C(=O)OCC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)ccc1CC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate?
The InChIKey is RSHGOTRXBCLFKV-MZKBNUGYSA-N. The full InChI is InChI=1S/C53H51Cl2F2N3O9/c1-52(2,3)27-44-53(31-58,38-21-20-36(54)26-40(38)56)47(37-16-11-17-39(55)48(37)57)49(60-44)42(61)24-34-18-19-35(25-43(34)66-4)50(64)69-30-45(62)59-41(51(65)68-29-33-14-9-6-10-15-33)22-23-46(63)67-28-32-12-7-5-8-13-32/h5-21,25-26,41,44,47,49,60H,22-24,27-30H2,1-4H3,(H,59,62)/t41-,44-,47-,49-,53-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate?
dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate has a molecular weight of 982.90 g/mol, XLogP of 9.32, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[2-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-3-methoxybenzoyl]oxyacetyl]amino]pentanedioate is sourced from PubChem (CID 152783597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).