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

C37H35Cl2FN4O5S — CID 89490950

IUPAC2-[(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
SMILESO=C(C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O)Nc1ccccn1
InChIInChI=1S/C37H35Cl2FN4O5S/c38-26-15-13-24(14-16-26)35-36(25-6-5-7-27(39)20-25)49-32(21-34(45)42-33-10-3-4-19-41-33)37(46)44(35)31(23-11-12-23)22-43(50(47,48)28-17-18-28)30-9-2-1-8-29(30)40/h1-10,13-16,19-20,23,28,31-32,35-36H,11-12,17-18,21-22H2,(H,41,42,45)/t31-,32+,35-,36-/m1/s1
InChIKeyBRBPCKVXYRMALH-IKGCPKSMSA-N
MW737.68 g/mol
LogP7.34
Rot. Bonds12

About 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

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 (PubChem CID 89490950) has the molecular formula C37H35Cl2FN4O5S and a molecular weight of 737.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID89490950
Molecular FormulaC37H35Cl2FN4O5S
Molecular Weight737.68 g/mol
Exact Mass736.17
IUPAC Name2-[(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
SMILESO=C(C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O)Nc1ccccn1
InChIInChI=1S/C37H35Cl2FN4O5S/c38-26-15-13-24(14-16-26)35-36(25-6-5-7-27(39)20-25)49-32(21-34(45)42-33-10-3-4-19-41-33)37(46)44(35)31(23-11-12-23)22-43(50(47,48)28-17-18-28)30-9-2-1-8-29(30)40/h1-10,13-16,19-20,23,28,31-32,35-36H,11-12,17-18,21-22H2,(H,41,42,45)/t31-,32+,35-,36-/m1/s1
InChIKeyBRBPCKVXYRMALH-IKGCPKSMSA-N
XLogP7.34
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.68
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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]acetic acid
CID 89490691
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
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-(2H-tetrazol-5-ylmethyl)morpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341641
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[[1-(2-fluorophenyl)cyclopropyl]sulfonylamino]ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 90342333
ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
CID 123655906
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,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(2-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341731
N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 89490638
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O)Nc1ccccn1.
What is the InChIKey of 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?
The InChIKey is BRBPCKVXYRMALH-IKGCPKSMSA-N. The full InChI is InChI=1S/C37H35Cl2FN4O5S/c38-26-15-13-24(14-16-26)35-36(25-6-5-7-27(39)20-25)49-32(21-34(45)42-33-10-3-4-19-41-33)37(46)44(35)31(23-11-12-23)22-43(50(47,48)28-17-18-28)30-9-2-1-8-29(30)40/h1-10,13-16,19-20,23,28,31-32,35-36H,11-12,17-18,21-22H2,(H,41,42,45)/t31-,32+,35-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 737.68 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89490950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).