(2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

C36H55NO6Si — CID 54413468

About (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

(2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (PubChem CID 54413468) has the molecular formula C36H55NO6Si and a molecular weight of 625.92 g/mol. Its IUPAC name is (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• PubChem CID: 54413468
• Molecular Formula: C36H55NO6Si
• Molecular Weight: 625.92 g/mol
• Exact Mass: 625.38
• IUPAC Name: (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• SMILES: CC=CC[C@H](C[C@H](O)[C@H](CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H55NO6Si/c1-10-11-18-27(32(39)40)25-31(38)30(37-33(41)43-34(2,3)4)26-36(8,9)23-24-42-44(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h10-17,19-22,27,30-31,38H,18,23-26H2,1-9H3,(H,37,41)(H,39,40)/t27-,30+,31+/m1/s1
• InChIKey: VVTFPEDOJRYZEP-RDAHNBDFSA-N
• XLogP: 6.68
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.92
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
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)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The IUPAC name of (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (CID 54413468) is (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

What is the SMILES notation for (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The canonical SMILES for (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is CC=CC[C@H](C[C@H](O)[C@H](CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The InChIKey is VVTFPEDOJRYZEP-RDAHNBDFSA-N. The full InChI is InChI=1S/C36H55NO6Si/c1-10-11-18-27(32(39)40)25-31(38)30(37-33(41)43-34(2,3)4)26-36(8,9)23-24-42-44(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h10-17,19-22,27,30-31,38H,18,23-26H2,1-9H3,(H,37,41)(H,39,40)/t27-,30+,31+/m1/s1.

What are the key properties of (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

(2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid has a molecular weight of 625.92 g/mol, XLogP of 6.68, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is sourced from PubChem (CID 54413468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).