(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate

C32H29Cl2F2N3O6 — CID 67123972

IUPAC(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate
SMILESCCOc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OCC(O)CC(N)=O)c1
InChIInChI=1S/C32H29Cl2F2N3O6/c1-3-44-21-7-4-6-18(12-21)30(42)39-17(2)32(16-37,23-11-10-19(33)13-25(23)35)27(22-8-5-9-24(34)28(22)36)29(39)31(43)45-15-20(40)14-26(38)41/h4-13,17,20,27,29,40H,3,14-15H2,1-2H3,(H2,38,41)/t17-,20?,27-,29+,32+/m0/s1
InChIKeyITOQMLJSKMCJIK-YSOIQEBXSA-N
MW660.50 g/mol
LogP4.91
Rot. Bonds10

About (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate

(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate (PubChem CID 67123972) has the molecular formula C32H29Cl2F2N3O6 and a molecular weight of 660.50 g/mol. Its IUPAC name is (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate
PubChem CID67123972
Molecular FormulaC32H29Cl2F2N3O6
Molecular Weight660.50 g/mol
Exact Mass659.14
IUPAC Name(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate
SMILESCCOc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OCC(O)CC(N)=O)c1
InChIInChI=1S/C32H29Cl2F2N3O6/c1-3-44-21-7-4-6-18(12-21)30(42)39-17(2)32(16-37,23-11-10-19(33)13-25(23)35)27(22-8-5-9-24(34)28(22)36)29(39)31(43)45-15-20(40)14-26(38)41/h4-13,17,20,27,29,40H,3,14-15H2,1-2H3,(H2,38,41)/t17-,20?,27-,29+,32+/m0/s1
InChIKeyITOQMLJSKMCJIK-YSOIQEBXSA-N
XLogP4.91
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate?
The IUPAC name of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate (CID 67123972) is (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate is CCOc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OCC(O)CC(N)=O)c1.
What is the InChIKey of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate?
The InChIKey is ITOQMLJSKMCJIK-YSOIQEBXSA-N. The full InChI is InChI=1S/C32H29Cl2F2N3O6/c1-3-44-21-7-4-6-18(12-21)30(42)39-17(2)32(16-37,23-11-10-19(33)13-25(23)35)27(22-8-5-9-24(34)28(22)36)29(39)31(43)45-15-20(40)14-26(38)41/h4-13,17,20,27,29,40H,3,14-15H2,1-2H3,(H2,38,41)/t17-,20?,27-,29+,32+/m0/s1.
What are the key properties of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate?
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate has a molecular weight of 660.50 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67123972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).