2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C31H30Cl2F2N2O6S — CID 89490890

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccc(F)cc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H30Cl2F2N2O6S/c1-2-23(17-36(44(41,42)24-11-12-24)26-13-10-22(34)15-25(26)35)37-29(18-6-8-20(32)9-7-18)30(19-4-3-5-21(33)14-19)43-27(31(37)40)16-28(38)39/h3-10,13-15,23-24,27,29-30H,2,11-12,16-17H2,1H3,(H,38,39)/t23-,27+,29+,30+/m0/s1
InChIKeyJKRHWWVFXHVICO-JTOAADIHSA-N
MW667.56 g/mol
LogP6.53
Rot. Bonds11

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490890) has the molecular formula C31H30Cl2F2N2O6S and a molecular weight of 667.56 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID89490890
Molecular FormulaC31H30Cl2F2N2O6S
Molecular Weight667.56 g/mol
Exact Mass666.12
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccc(F)cc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H30Cl2F2N2O6S/c1-2-23(17-36(44(41,42)24-11-12-24)26-13-10-22(34)15-25(26)35)37-29(18-6-8-20(32)9-7-18)30(19-4-3-5-21(33)14-19)43-27(31(37)40)16-28(38)39/h3-10,13-15,23-24,27,29-30H,2,11-12,16-17H2,1H3,(H,38,39)/t23-,27+,29+,30+/m0/s1
InChIKeyJKRHWWVFXHVICO-JTOAADIHSA-N
XLogP6.53
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 89490890) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CN(c1ccc(F)cc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is JKRHWWVFXHVICO-JTOAADIHSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O6S/c1-2-23(17-36(44(41,42)24-11-12-24)26-13-10-22(34)15-25(26)35)37-29(18-6-8-20(32)9-7-18)30(19-4-3-5-21(33)14-19)43-27(31(37)40)16-28(38)39/h3-10,13-15,23-24,27,29-30H,2,11-12,16-17H2,1H3,(H,38,39)/t23-,27+,29+,30+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 667.56 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).