(3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

C39H62N2O7SSi — CID 68834881

About (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

(3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (PubChem CID 68834881) has the molecular formula C39H62N2O7SSi and a molecular weight of 731.08 g/mol. Its IUPAC name is (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• PubChem CID: 68834881
• Molecular Formula: C39H62N2O7SSi
• Molecular Weight: 731.08 g/mol
• Exact Mass: 730.40
• IUPAC Name: (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• SMILES: COCCCCSc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C39H62N2O7SSi/c1-28(2)50(29(3)4,30(5)6)48-37-26-41(39(42)43)25-36(38(37)32-13-15-33(16-14-32)49-23-10-9-20-44-7)47-27-31-12-17-35-34(24-31)40(19-22-46-35)18-11-21-45-8/h12-17,24,28-30,36-38H,9-11,18-23,25-27H2,1-8H3,(H,42,43)/t36-,37+,38+/m0/s1
• InChIKey: RLJBOZXEQLSSDE-YXWIYCFASA-N
• XLogP: 8.66
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.08
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (CID 68834881) is (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is COCCCCSc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1.

What is the InChIKey of (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The InChIKey is RLJBOZXEQLSSDE-YXWIYCFASA-N. The full InChI is InChI=1S/C39H62N2O7SSi/c1-28(2)50(29(3)4,30(5)6)48-37-26-41(39(42)43)25-36(38(37)32-13-15-33(16-14-32)49-23-10-9-20-44-7)47-27-31-12-17-35-34(24-31)40(19-22-46-35)18-11-21-45-8/h12-17,24,28-30,36-38H,9-11,18-23,25-27H2,1-8H3,(H,42,43)/t36-,37+,38+/m0/s1.

What are the key properties of (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

(3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid has a molecular weight of 731.08 g/mol, XLogP of 8.66, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68834881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).