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

C26H30Cl2N2O6S — CID 89490679

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O6S/c1-3-20(15-29(2)37(34,35)21-11-12-21)30-24(16-7-9-18(27)10-8-16)25(17-5-4-6-19(28)13-17)36-22(26(30)33)14-23(31)32/h4-10,13,20-22,24-25H,3,11-12,14-15H2,1-2H3,(H,31,32)/t20-,22+,24+,25+/m0/s1
InChIKeyKMAGOCXNUIXUMN-CLOIUZTFSA-N
MW569.51 g/mol
LogP4.68
Rot. Bonds10

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

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490679) has the molecular formula C26H30Cl2N2O6S and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]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-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID89490679
Molecular FormulaC26H30Cl2N2O6S
Molecular Weight569.51 g/mol
Exact Mass568.12
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O6S/c1-3-20(15-29(2)37(34,35)21-11-12-21)30-24(16-7-9-18(27)10-8-16)25(17-5-4-6-19(28)13-17)36-22(26(30)33)14-23(31)32/h4-10,13,20-22,24-25H,3,11-12,14-15H2,1-2H3,(H,31,32)/t20-,22+,24+,25+/m0/s1
InChIKeyKMAGOCXNUIXUMN-CLOIUZTFSA-N
XLogP4.68
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]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-[cyclopropylsulfonyl(methyl)amino]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-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 89490679) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]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-[cyclopropylsulfonyl(methyl)amino]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-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CN(C)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-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is KMAGOCXNUIXUMN-CLOIUZTFSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6S/c1-3-20(15-29(2)37(34,35)21-11-12-21)30-24(16-7-9-18(27)10-8-16)25(17-5-4-6-19(28)13-17)36-22(26(30)33)14-23(31)32/h4-10,13,20-22,24-25H,3,11-12,14-15H2,1-2H3,(H,31,32)/t20-,22+,24+,25+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 569.51 g/mol, XLogP of 4.68, 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-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).