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

C26H25Cl2F2N3O5 — CID 67123841

IUPAC(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OCC(O)CC(N)=O
InChIInChI=1S/C26H25Cl2F2N3O5/c1-3-21(36)33-13(2)26(12-31,17-8-7-14(27)9-19(17)29)22(16-5-4-6-18(28)23(16)30)24(33)25(37)38-11-15(34)10-20(32)35/h4-9,13,15,22,24,34H,3,10-11H2,1-2H3,(H2,32,35)/t13-,15?,22-,24+,26+/m0/s1
InChIKeySNQOKQPGLVBCFS-GNQCSQAOSA-N
MW568.40 g/mol
LogP3.61
Rot. Bonds8

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

(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-propanoylpyrrolidine-2-carboxylate (PubChem CID 67123841) has the molecular formula C26H25Cl2F2N3O5 and a molecular weight of 568.40 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-5-methyl-1-propanoylpyrrolidine-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-5-methyl-1-propanoylpyrrolidine-2-carboxylate
PubChem CID67123841
Molecular FormulaC26H25Cl2F2N3O5
Molecular Weight568.40 g/mol
Exact Mass567.11
IUPAC Name(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OCC(O)CC(N)=O
InChIInChI=1S/C26H25Cl2F2N3O5/c1-3-21(36)33-13(2)26(12-31,17-8-7-14(27)9-19(17)29)22(16-5-4-6-18(28)23(16)30)24(33)25(37)38-11-15(34)10-20(32)35/h4-9,13,15,22,24,34H,3,10-11H2,1-2H3,(H2,32,35)/t13-,15?,22-,24+,26+/m0/s1
InChIKeySNQOKQPGLVBCFS-GNQCSQAOSA-N
XLogP3.61
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-propanoylpyrrolidine-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-5-methyl-1-propanoylpyrrolidine-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-5-methyl-1-propanoylpyrrolidine-2-carboxylate (CID 67123841) is (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-propanoylpyrrolidine-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-5-methyl-1-propanoylpyrrolidine-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-5-methyl-1-propanoylpyrrolidine-2-carboxylate is CCC(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OCC(O)CC(N)=O.
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-5-methyl-1-propanoylpyrrolidine-2-carboxylate?
The InChIKey is SNQOKQPGLVBCFS-GNQCSQAOSA-N. The full InChI is InChI=1S/C26H25Cl2F2N3O5/c1-3-21(36)33-13(2)26(12-31,17-8-7-14(27)9-19(17)29)22(16-5-4-6-18(28)23(16)30)24(33)25(37)38-11-15(34)10-20(32)35/h4-9,13,15,22,24,34H,3,10-11H2,1-2H3,(H2,32,35)/t13-,15?,22-,24+,26+/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-5-methyl-1-propanoylpyrrolidine-2-carboxylate?
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-propanoylpyrrolidine-2-carboxylate has a molecular weight of 568.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-5-methyl-1-propanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67123841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).