2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid

C42H47Cl2NO4Si — CID 67999602

About 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid

2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 67999602) has the molecular formula C42H47Cl2NO4Si and a molecular weight of 728.83 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 67999602
• Molecular Formula: C42H47Cl2NO4Si
• Molecular Weight: 728.83 g/mol
• Exact Mass: 727.27
• IUPAC Name: 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid
• SMILES: CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)[C@@](C)(C2CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C42H47Cl2NO4Si/c1-6-32(27-49-50(41(2,3)4,33-16-9-7-10-17-33)34-18-11-8-12-19-34)45-38(28-20-22-30(43)23-21-28)36(29-14-13-15-31(44)24-29)26-42(5,40(45)48)37-25-35(37)39(46)47/h7-24,32,35-38H,6,25-27H2,1-5H3,(H,46,47)/t32-,35?,36+,37?,38+,42+/m0/s1
• InChIKey: CPGPIFKWGMNUPX-WWILQCKOSA-N
• XLogP: 9.13
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.83
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid (CID 67999602) is 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid is CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)[C@@](C)(C2CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?

The InChIKey is CPGPIFKWGMNUPX-WWILQCKOSA-N. The full InChI is InChI=1S/C42H47Cl2NO4Si/c1-6-32(27-49-50(41(2,3)4,33-16-9-7-10-17-33)34-18-11-8-12-19-34)45-38(28-20-22-30(43)23-21-28)36(29-14-13-15-31(44)24-29)26-42(5,40(45)48)37-25-35(37)39(46)47/h7-24,32,35-38H,6,25-27H2,1-5H3,(H,46,47)/t32-,35?,36+,37?,38+,42+/m0/s1.

What are the key properties of 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?

2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 728.83 g/mol, XLogP of 9.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67999602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).