(2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C34H33Cl2F2N3O6 — CID 72550234

IUPAC(2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C34H33Cl2F2N3O6/c1-33(2,3)15-26-34(17-39,21-11-10-19(35)14-23(21)37)28(20-7-6-8-22(36)29(20)38)30(41-26)31(43)40-24-12-9-18(13-25(24)45-4)32(44)47-16-27(42)46-5/h6-14,26,28,30,41H,15-16H2,1-5H3,(H,40,43)/t26-,28-,30+,34-/m0/s1
InChIKeyVHPZGDOXJPWLFQ-PAEDPNNGSA-N
MW688.56 g/mol
LogP6.57
Rot. Bonds9

About (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

(2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 72550234) has the molecular formula C34H33Cl2F2N3O6 and a molecular weight of 688.56 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
PubChem CID72550234
Molecular FormulaC34H33Cl2F2N3O6
Molecular Weight688.56 g/mol
Exact Mass687.17
IUPAC Name(2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C34H33Cl2F2N3O6/c1-33(2,3)15-26-34(17-39,21-11-10-19(35)14-23(21)37)28(20-7-6-8-22(36)29(20)38)30(41-26)31(43)40-24-12-9-18(13-25(24)45-4)32(44)47-16-27(42)46-5/h6-14,26,28,30,41H,15-16H2,1-5H3,(H,40,43)/t26-,28-,30+,34-/m0/s1
InChIKeyVHPZGDOXJPWLFQ-PAEDPNNGSA-N
XLogP6.57
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.56
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 72550234) is (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COC(=O)COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?
The InChIKey is VHPZGDOXJPWLFQ-PAEDPNNGSA-N. The full InChI is InChI=1S/C34H33Cl2F2N3O6/c1-33(2,3)15-26-34(17-39,21-11-10-19(35)14-23(21)37)28(20-7-6-8-22(36)29(20)38)30(41-26)31(43)40-24-12-9-18(13-25(24)45-4)32(44)47-16-27(42)46-5/h6-14,26,28,30,41H,15-16H2,1-5H3,(H,40,43)/t26-,28-,30+,34-/m0/s1.
What are the key properties of (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?
(2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 688.56 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 72550234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).