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

C32H30Cl2F2N2O6S — CID 71543904

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2c(F)cccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C32H30Cl2F2N2O6S/c33-21-11-9-19(10-12-21)29-31(20-3-1-4-22(34)15-20)44-27(16-28(39)40)32(41)38(29)26(18-7-8-18)17-37(45(42,43)23-13-14-23)30-24(35)5-2-6-25(30)36/h1-6,9-12,15,18,23,26-27,29,31H,7-8,13-14,16-17H2,(H,39,40)/t26-,27-,29-,31-/m1/s1
InChIKeySXXYJGKIINFJLQ-WNNCOPHBSA-N
MW679.57 g/mol
LogP6.53
Rot. Bonds11

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

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 71543904) has the molecular formula C32H30Cl2F2N2O6S and a molecular weight of 679.57 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID71543904
Molecular FormulaC32H30Cl2F2N2O6S
Molecular Weight679.57 g/mol
Exact Mass678.12
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2c(F)cccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C32H30Cl2F2N2O6S/c33-21-11-9-19(10-12-21)29-31(20-3-1-4-22(34)15-20)44-27(16-28(39)40)32(41)38(29)26(18-7-8-18)17-37(45(42,43)23-13-14-23)30-24(35)5-2-6-25(30)36/h1-6,9-12,15,18,23,26-27,29,31H,7-8,13-14,16-17H2,(H,39,40)/t26-,27-,29-,31-/m1/s1
InChIKeySXXYJGKIINFJLQ-WNNCOPHBSA-N
XLogP6.53
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.57
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-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-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid (CID 71543904) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid is O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2c(F)cccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is SXXYJGKIINFJLQ-WNNCOPHBSA-N. The full InChI is InChI=1S/C32H30Cl2F2N2O6S/c33-21-11-9-19(10-12-21)29-31(20-3-1-4-22(34)15-20)44-27(16-28(39)40)32(41)38(29)26(18-7-8-18)17-37(45(42,43)23-13-14-23)30-24(35)5-2-6-25(30)36/h1-6,9-12,15,18,23,26-27,29,31H,7-8,13-14,16-17H2,(H,39,40)/t26-,27-,29-,31-/m1/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 679.57 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-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2,6-difluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 71543904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).