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

C30H29Cl2FN2O6S — CID 90347807

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESC[C@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2FN2O6S/c1-18(17-34(42(39,40)23-13-14-23)25-8-3-2-7-24(25)33)35-28(19-9-11-21(31)12-10-19)29(20-5-4-6-22(32)15-20)41-26(30(35)38)16-27(36)37/h2-12,15,18,23,26,28-29H,13-14,16-17H2,1H3,(H,36,37)/t18-,26-,28-,29-/m1/s1
InChIKeyHJURPLGUWOYIML-KJDBPZEMSA-N
MW635.54 g/mol
LogP6.00
Rot. Bonds10

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

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90347807) has the molecular formula C30H29Cl2FN2O6S and a molecular weight of 635.54 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID90347807
Molecular FormulaC30H29Cl2FN2O6S
Molecular Weight635.54 g/mol
Exact Mass634.11
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESC[C@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2FN2O6S/c1-18(17-34(42(39,40)23-13-14-23)25-8-3-2-7-24(25)33)35-28(19-9-11-21(31)12-10-19)29(20-5-4-6-22(32)15-20)41-26(30(35)38)16-27(36)37/h2-12,15,18,23,26,28-29H,13-14,16-17H2,1H3,(H,36,37)/t18-,26-,28-,29-/m1/s1
InChIKeyHJURPLGUWOYIML-KJDBPZEMSA-N
XLogP6.00
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90341781
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490691
2-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162565788
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[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-[1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162161517
2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90347755
2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide
CID 123509254
N-[2-[(2R,5R,6R)-2-[2-(2-acetylhydrazinyl)-2-oxoethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341673
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490548
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 89490946
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 89490950
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341765
ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
CID 123655906

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90347807) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-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-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid is C[C@H](CN(c1ccccc1F)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-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is HJURPLGUWOYIML-KJDBPZEMSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O6S/c1-18(17-34(42(39,40)23-13-14-23)25-8-3-2-7-24(25)33)35-28(19-9-11-21(31)12-10-19)29(20-5-4-6-22(32)15-20)41-26(30(35)38)16-27(36)37/h2-12,15,18,23,26,28-29H,13-14,16-17H2,1H3,(H,36,37)/t18-,26-,28-,29-/m1/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 635.54 g/mol, XLogP of 6.00, 10 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-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90347807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).