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

C28H35Cl2NO4 — CID 67999750

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CCC(C)(C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H35Cl2NO4/c1-5-22(13-14-27(2,3)35)31-25(18-9-11-20(29)12-10-18)23(19-7-6-8-21(30)15-19)16-28(4,26(31)34)17-24(32)33/h6-12,15,22-23,25,35H,5,13-14,16-17H2,1-4H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
InChIKeyOHUSWLQEUHHUIR-ZJTSJXPUSA-N
MW520.50 g/mol
LogP6.86
Rot. Bonds9

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999750) has the molecular formula C28H35Cl2NO4 and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID67999750
Molecular FormulaC28H35Cl2NO4
Molecular Weight520.50 g/mol
Exact Mass519.19
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CCC(C)(C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H35Cl2NO4/c1-5-22(13-14-27(2,3)35)31-25(18-9-11-20(29)12-10-18)23(19-7-6-8-21(30)15-19)16-28(4,26(31)34)17-24(32)33/h6-12,15,22-23,25,35H,5,13-14,16-17H2,1-4H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
InChIKeyOHUSWLQEUHHUIR-ZJTSJXPUSA-N
XLogP6.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-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-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999750) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-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-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CCC(C)(C)O)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)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is OHUSWLQEUHHUIR-ZJTSJXPUSA-N. The full InChI is InChI=1S/C28H35Cl2NO4/c1-5-22(13-14-27(2,3)35)31-25(18-9-11-20(29)12-10-18)23(19-7-6-8-21(30)15-19)16-28(4,26(31)34)17-24(32)33/h6-12,15,22-23,25,35H,5,13-14,16-17H2,1-4H3,(H,32,33)/t22-,23+,25+,28+/m0/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 520.50 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).