(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide

C31H31Cl2FN2O5S — CID 90357117

IUPAC(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide
SMILESCCCC(C(=O)NS(=O)(=O)C1CC1)N1C(=O)[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2FN2O5S/c1-2-3-26(30(37)35-42(39,40)25-16-17-25)36-28(20-6-10-22(32)11-7-20)29(21-8-12-23(33)13-9-21)41-27(31(36)38)18-19-4-14-24(34)15-5-19/h4-15,25-29H,2-3,16-18H2,1H3,(H,35,37)/t26?,27-,28+,29-/m1/s1
InChIKeyUYYBBGDOZILVDY-MTYHGGNESA-N
MW633.57 g/mol
LogP6.16
Rot. Bonds10

About (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide

(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide (PubChem CID 90357117) has the molecular formula C31H31Cl2FN2O5S and a molecular weight of 633.57 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide
PubChem CID90357117
Molecular FormulaC31H31Cl2FN2O5S
Molecular Weight633.57 g/mol
Exact Mass632.13
IUPAC Name(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide
SMILESCCCC(C(=O)NS(=O)(=O)C1CC1)N1C(=O)[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2FN2O5S/c1-2-3-26(30(37)35-42(39,40)25-16-17-25)36-28(20-6-10-22(32)11-7-20)29(21-8-12-23(33)13-9-21)41-27(31(36)38)18-19-4-14-24(34)15-5-19/h4-15,25-29H,2-3,16-18H2,1H3,(H,35,37)/t26?,27-,28+,29-/m1/s1
InChIKeyUYYBBGDOZILVDY-MTYHGGNESA-N
XLogP6.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide with MolForge

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Related Compounds

methyl 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622935
methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622936
2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal
CID 123473411
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
CID 90372044
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-2-(4-chlorophenyl)acetamide
CID 90357801
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 146965949
[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
CID 137355606
1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid
CID 123758704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide?
The IUPAC name of (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide (CID 90357117) is (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide.
What is the SMILES notation for (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide?
The canonical SMILES for (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide is CCCC(C(=O)NS(=O)(=O)C1CC1)N1C(=O)[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide?
The InChIKey is UYYBBGDOZILVDY-MTYHGGNESA-N. The full InChI is InChI=1S/C31H31Cl2FN2O5S/c1-2-3-26(30(37)35-42(39,40)25-16-17-25)36-28(20-6-10-22(32)11-7-20)29(21-8-12-23(33)13-9-21)41-27(31(36)38)18-19-4-14-24(34)15-5-19/h4-15,25-29H,2-3,16-18H2,1H3,(H,35,37)/t26?,27-,28+,29-/m1/s1.
What are the key properties of (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide?
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide has a molecular weight of 633.57 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide is sourced from PubChem (CID 90357117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).