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

C30H36Cl2N2O5S — CID 67998850

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCCC2)C2CC2)C1=O
InChIInChI=1S/C30H36Cl2N2O5S/c1-30(18-27(35)36)17-25(22-6-5-7-24(32)16-22)28(21-10-12-23(31)13-11-21)34(29(30)37)26(20-8-9-20)19-40(38,39)33-14-3-2-4-15-33/h5-7,10-13,16,20,25-26,28H,2-4,8-9,14-15,17-19H2,1H3,(H,35,36)/t25-,26-,28-,30-/m1/s1
InChIKeyHLRWFQSMFDJFQQ-QXMDYEBFSA-N
MW607.60 g/mol
LogP6.13
Rot. Bonds9

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998850) has the molecular formula C30H36Cl2N2O5S and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID67998850
Molecular FormulaC30H36Cl2N2O5S
Molecular Weight607.60 g/mol
Exact Mass606.17
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCCC2)C2CC2)C1=O
InChIInChI=1S/C30H36Cl2N2O5S/c1-30(18-27(35)36)17-25(22-6-5-7-24(32)16-22)28(21-10-12-23(31)13-11-21)34(29(30)37)26(20-8-9-20)19-40(38,39)33-14-3-2-4-15-33/h5-7,10-13,16,20,25-26,28H,2-4,8-9,14-15,17-19H2,1H3,(H,35,36)/t25-,26-,28-,30-/m1/s1
InChIKeyHLRWFQSMFDJFQQ-QXMDYEBFSA-N
XLogP6.13
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67998850) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCCC2)C2CC2)C1=O.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is HLRWFQSMFDJFQQ-QXMDYEBFSA-N. The full InChI is InChI=1S/C30H36Cl2N2O5S/c1-30(18-27(35)36)17-25(22-6-5-7-24(32)16-22)28(21-10-12-23(31)13-11-21)34(29(30)37)26(20-8-9-20)19-40(38,39)33-14-3-2-4-15-33/h5-7,10-13,16,20,25-26,28H,2-4,8-9,14-15,17-19H2,1H3,(H,35,36)/t25-,26-,28-,30-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 607.60 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-piperidin-1-ylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).