(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C31H51NO6Si — CID 67664082

About (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 67664082) has the molecular formula C31H51NO6Si and a molecular weight of 561.84 g/mol. Its IUPAC name is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 67664082
• Molecular Formula: C31H51NO6Si
• Molecular Weight: 561.84 g/mol
• Exact Mass: 561.35
• IUPAC Name: (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@](C)(C(=O)O)C2=CCCCC2)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C31H51NO6Si/c1-29(2,3)37-28(35)32-25(20-22-16-18-24(36-8)19-17-22)26(38-39(9,10)30(4,5)6)21-31(7,27(33)34)23-14-12-11-13-15-23/h14,16-19,25-26H,11-13,15,20-21H2,1-10H3,(H,32,35)(H,33,34)/t25-,26-,31+/m0/s1
• InChIKey: RJOGRJPCSYBPEZ-ZBKIVJSUSA-N
• XLogP: 7.50
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.84
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 67664082) is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@](C)(C(=O)O)C2=CCCCC2)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is RJOGRJPCSYBPEZ-ZBKIVJSUSA-N. The full InChI is InChI=1S/C31H51NO6Si/c1-29(2,3)37-28(35)32-25(20-22-16-18-24(36-8)19-17-22)26(38-39(9,10)30(4,5)6)21-31(7,27(33)34)23-14-12-11-13-15-23/h14,16-19,25-26H,11-13,15,20-21H2,1-10H3,(H,32,35)(H,33,34)/t25-,26-,31+/m0/s1.

What are the key properties of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 561.84 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 67664082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).