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

C31H31Cl2FN2O6S — CID 90342208

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccc(F)cc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2FN2O6S/c1-2-24(18-35(43(40,41)26-14-15-26)25-12-10-23(34)11-13-25)36-29(19-6-8-21(32)9-7-19)30(20-4-3-5-22(33)16-20)42-27(31(36)39)17-28(37)38/h3-13,16,24,26-27,29-30H,2,14-15,17-18H2,1H3,(H,37,38)/t24-,27+,29+,30+/m0/s1
InChIKeySBXLFERAJBPODD-JYLYBSOGSA-N
MW649.57 g/mol
LogP6.39
Rot. Bonds11

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

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90342208) has the molecular formula C31H31Cl2FN2O6S and a molecular weight of 649.57 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)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-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID90342208
Molecular FormulaC31H31Cl2FN2O6S
Molecular Weight649.57 g/mol
Exact Mass648.13
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccc(F)cc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2FN2O6S/c1-2-24(18-35(43(40,41)26-14-15-26)25-12-10-23(34)11-13-25)36-29(19-6-8-21(32)9-7-19)30(20-4-3-5-22(33)16-20)42-27(31(36)39)17-28(37)38/h3-13,16,24,26-27,29-30H,2,14-15,17-18H2,1H3,(H,37,38)/t24-,27+,29+,30+/m0/s1
InChIKeySBXLFERAJBPODD-JYLYBSOGSA-N
XLogP6.39
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)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-4-fluoroanilino)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-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90342208) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)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-4-fluoroanilino)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-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CN(c1ccc(F)cc1)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-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is SBXLFERAJBPODD-JYLYBSOGSA-N. The full InChI is InChI=1S/C31H31Cl2FN2O6S/c1-2-24(18-35(43(40,41)26-14-15-26)25-12-10-23(34)11-13-25)36-29(19-6-8-21(32)9-7-19)30(20-4-3-5-22(33)16-20)42-27(31(36)39)17-28(37)38/h3-13,16,24,26-27,29-30H,2,14-15,17-18H2,1H3,(H,37,38)/t24-,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-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 649.57 g/mol, XLogP of 6.39, 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-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90342208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).