methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate

C36H53NO5Si — CID 11072118

About methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate

methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate (PubChem CID 11072118) has the molecular formula C36H53NO5Si and a molecular weight of 607.91 g/mol. Its IUPAC name is methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate
• PubChem CID: 11072118
• Molecular Formula: C36H53NO5Si
• Molecular Weight: 607.91 g/mol
• Exact Mass: 607.37
• IUPAC Name: methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate
• SMILES: COC(=O)/C=C\CCC[C@@]1(NC(=O)OC(C)(C)C)CCC[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H53NO5Si/c1-28(27-41-43(35(5,6)7,29-19-12-9-13-20-29)30-21-14-10-15-22-30)31-23-18-26-36(31,37-33(39)42-34(2,3)4)25-17-11-16-24-32(38)40-8/h9-10,12-16,19-22,24,28,31H,11,17-18,23,25-27H2,1-8H3,(H,37,39)/b24-16-/t28-,31+,36+/m0/s1
• InChIKey: JPVLTWXBPQWMDO-HALRMBKZSA-N
• XLogP: 7.16
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.91
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate?

The IUPAC name of methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate (CID 11072118) is methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate.

What is the SMILES notation for methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate?

The canonical SMILES for methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate is COC(=O)/C=C\CCC[C@@]1(NC(=O)OC(C)(C)C)CCC[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate?

The InChIKey is JPVLTWXBPQWMDO-HALRMBKZSA-N. The full InChI is InChI=1S/C36H53NO5Si/c1-28(27-41-43(35(5,6)7,29-19-12-9-13-20-29)30-21-14-10-15-22-30)31-23-18-26-36(31,37-33(39)42-34(2,3)4)25-17-11-16-24-32(38)40-8/h9-10,12-16,19-22,24,28,31H,11,17-18,23,25-27H2,1-8H3,(H,37,39)/b24-16-/t28-,31+,36+/m0/s1.

What are the key properties of methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate?

methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate has a molecular weight of 607.91 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate is sourced from PubChem (CID 11072118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).