[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate

C31H33Cl2F2N3O5 — CID 67296731

IUPAC[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1
InChIInChI=1S/C31H33Cl2F2N3O5/c1-30(2,17-8-10-42-11-9-17)14-24-31(16-36,21-7-6-18(32)12-23(21)34)26(20-4-3-5-22(33)27(20)35)28(38-24)29(41)43-15-19(39)13-25(37)40/h3-8,12,19,24,26,28,38-39H,9-11,13-15H2,1-2H3,(H2,37,40)/t19-,24-,26-,28+,31-/m0/s1
InChIKeyYSSLWUHSAONWSK-ZDXXSAJZSA-N
MW636.52 g/mol
LogP4.70
Rot. Bonds10

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate (PubChem CID 67296731) has the molecular formula C31H33Cl2F2N3O5 and a molecular weight of 636.52 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate
PubChem CID67296731
Molecular FormulaC31H33Cl2F2N3O5
Molecular Weight636.52 g/mol
Exact Mass635.18
IUPAC Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1
InChIInChI=1S/C31H33Cl2F2N3O5/c1-30(2,17-8-10-42-11-9-17)14-24-31(16-36,21-7-6-18(32)12-23(21)34)26(20-4-3-5-22(33)27(20)35)28(38-24)29(41)43-15-19(39)13-25(37)40/h3-8,12,19,24,26,28,38-39H,9-11,13-15H2,1-2H3,(H2,37,40)/t19-,24-,26-,28+,31-/m0/s1
InChIKeyYSSLWUHSAONWSK-ZDXXSAJZSA-N
XLogP4.70
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate (CID 67296731) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate is CC(C)(C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1.
What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate?
The InChIKey is YSSLWUHSAONWSK-ZDXXSAJZSA-N. The full InChI is InChI=1S/C31H33Cl2F2N3O5/c1-30(2,17-8-10-42-11-9-17)14-24-31(16-36,21-7-6-18(32)12-23(21)34)26(20-4-3-5-22(33)27(20)35)28(38-24)29(41)43-15-19(39)13-25(37)40/h3-8,12,19,24,26,28,38-39H,9-11,13-15H2,1-2H3,(H2,37,40)/t19-,24-,26-,28+,31-/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate?
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate has a molecular weight of 636.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).