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

C30H36Cl2N2O5S — CID 148986844

IUPAC2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(C)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C30H36Cl2N2O5S/c1-3-30(17-27(35)36)16-25(21-5-4-6-23(32)15-21)28(20-9-11-22(31)12-10-20)34(29(30)37)26(19-7-8-19)18-33(2)40(38,39)24-13-14-24/h4-6,9-12,15,19,24-26,28H,3,7-8,13-14,16-18H2,1-2H3,(H,35,36)/t25?,26?,28-,30-/m1/s1
InChIKeyPWVIZYIQBHWRMA-RZIWGSMXSA-N
MW607.60 g/mol
LogP6.12
Rot. Bonds11

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 148986844) has the molecular formula C30H36Cl2N2O5S and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID148986844
Molecular FormulaC30H36Cl2N2O5S
Molecular Weight607.60 g/mol
Exact Mass606.17
IUPAC Name2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(C)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C30H36Cl2N2O5S/c1-3-30(17-27(35)36)16-25(21-5-4-6-23(32)15-21)28(20-9-11-22(31)12-10-20)34(29(30)37)26(19-7-8-19)18-33(2)40(38,39)24-13-14-24/h4-6,9-12,15,19,24-26,28H,3,7-8,13-14,16-18H2,1-2H3,(H,35,36)/t25?,26?,28-,30-/m1/s1
InChIKeyPWVIZYIQBHWRMA-RZIWGSMXSA-N
XLogP6.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 174192914
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(cyclobutylsulfonylamino)-1-cyclopropylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 129153900
N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropanesulfonamide
CID 67999585
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 129153890
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999119
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
CID 58573963
N-[(2S)-2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 67998551
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-cyclopropylsulfonylethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 175119977
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 121337963
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 89481709
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-(1-propan-2-ylsulfonylbutan-2-yl)piperidin-3-yl]acetic acid
CID 67999079
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]piperidin-3-yl]acetic acid
CID 67999069

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (CID 148986844) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid is CC[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(C)S(=O)(=O)C2CC2)C2CC2)C1=O.
What is the InChIKey of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is PWVIZYIQBHWRMA-RZIWGSMXSA-N. The full InChI is InChI=1S/C30H36Cl2N2O5S/c1-3-30(17-27(35)36)16-25(21-5-4-6-23(32)15-21)28(20-9-11-22(31)12-10-20)34(29(30)37)26(19-7-8-19)18-33(2)40(38,39)24-13-14-24/h4-6,9-12,15,19,24-26,28H,3,7-8,13-14,16-18H2,1-2H3,(H,35,36)/t25?,26?,28-,30-/m1/s1.
What are the key properties of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 607.60 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 148986844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).