(E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid

C36H63NO8Si — CID 163965466

About (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid

(E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid (PubChem CID 163965466) has the molecular formula C36H63NO8Si and a molecular weight of 665.99 g/mol. Its IUPAC name is (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid
• PubChem CID: 163965466
• Molecular Formula: C36H63NO8Si
• Molecular Weight: 665.99 g/mol
• Exact Mass: 665.43
• IUPAC Name: (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](/C=C(/C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C36H63NO8Si/c1-24(2)27(20-26-16-17-30(42-12)32(21-26)43-19-15-18-41-11)22-29(37-34(40)44-35(5,6)7)31(23-28(25(3)4)33(38)39)45-46(13,14)36(8,9)10/h16-17,21,23-25,27,29,31H,15,18-20,22H2,1-14H3,(H,37,40)(H,38,39)/b28-23+/t27-,29-,31-/m0/s1
• InChIKey: SLHYFGOMTSCGSN-HDVVSZSASA-N
• XLogP: 8.27
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.99
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid?

The IUPAC name of (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid (CID 163965466) is (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid.

What is the SMILES notation for (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid?

The canonical SMILES for (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](/C=C(/C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)ccc1OC.

What is the InChIKey of (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid?

The InChIKey is SLHYFGOMTSCGSN-HDVVSZSASA-N. The full InChI is InChI=1S/C36H63NO8Si/c1-24(2)27(20-26-16-17-30(42-12)32(21-26)43-19-15-18-41-11)22-29(37-34(40)44-35(5,6)7)31(23-28(25(3)4)33(38)39)45-46(13,14)36(8,9)10/h16-17,21,23-25,27,29,31H,15,18-20,22H2,1-14H3,(H,37,40)(H,38,39)/b28-23+/t27-,29-,31-/m0/s1.

What are the key properties of (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid?

(E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid has a molecular weight of 665.99 g/mol, XLogP of 8.27, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid is sourced from PubChem (CID 163965466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).