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

C30H28Cl2N2O3S — CID 58573063

IUPAC2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](c1nc2ccccc2s1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H28Cl2N2O3S/c1-3-24(28-33-23-9-4-5-10-25(23)38-28)34-27(18-11-13-20(31)14-12-18)22(19-7-6-8-21(32)15-19)16-30(2,29(34)37)17-26(35)36/h4-15,22,24,27H,3,16-17H2,1-2H3,(H,35,36)/t22-,24+,27-,30-/m1/s1
InChIKeyUNPDPBDHEOAIJB-NNHYYMORSA-N
MW567.54 g/mol
LogP8.29
Rot. Bonds7

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

2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573063) has the molecular formula C30H28Cl2N2O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID58573063
Molecular FormulaC30H28Cl2N2O3S
Molecular Weight567.54 g/mol
Exact Mass566.12
IUPAC Name2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](c1nc2ccccc2s1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H28Cl2N2O3S/c1-3-24(28-33-23-9-4-5-10-25(23)38-28)34-27(18-11-13-20(31)14-12-18)22(19-7-6-8-21(32)15-19)16-30(2,29(34)37)17-26(35)36/h4-15,22,24,27H,3,16-17H2,1-2H3,(H,35,36)/t22-,24+,27-,30-/m1/s1
InChIKeyUNPDPBDHEOAIJB-NNHYYMORSA-N
XLogP8.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-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)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573063) is 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](c1nc2ccccc2s1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is UNPDPBDHEOAIJB-NNHYYMORSA-N. The full InChI is InChI=1S/C30H28Cl2N2O3S/c1-3-24(28-33-23-9-4-5-10-25(23)38-28)34-27(18-11-13-20(31)14-12-18)22(19-7-6-8-21(32)15-19)16-30(2,29(34)37)17-26(35)36/h4-15,22,24,27H,3,16-17H2,1-2H3,(H,35,36)/t22-,24+,27-,30-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 567.54 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).