methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate

C33H49NO7Si — CID 66861609

About methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate

methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate (PubChem CID 66861609) has the molecular formula C33H49NO7Si and a molecular weight of 599.84 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate
• PubChem CID: 66861609
• Molecular Formula: C33H49NO7Si
• Molecular Weight: 599.84 g/mol
• Exact Mass: 599.33
• IUPAC Name: methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate
• SMILES: COC(=O)CC(=O)CNC(=O)C[C@H](CCCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1cc(OC)c(C)c(OC)c1
• InChI: InChI=1S/C33H49NO7Si/c1-23-28(38-5)18-26(19-29(23)39-6)32(41-42(8,9)33(2,3)4)25(17-13-16-24-14-11-10-12-15-24)20-30(36)34-22-27(35)21-31(37)40-7/h10-12,14-15,18-19,25,32H,13,16-17,20-22H2,1-9H3,(H,34,36)/t25-,32-/m0/s1
• InChIKey: ZQGLAYUALLDAEL-UKJJDJLKSA-N
• XLogP: 6.35
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.84
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate?

The IUPAC name of methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate (CID 66861609) is methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate.

What is the SMILES notation for methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate?

The canonical SMILES for methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate is COC(=O)CC(=O)CNC(=O)C[C@H](CCCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1cc(OC)c(C)c(OC)c1.

What is the InChIKey of methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate?

The InChIKey is ZQGLAYUALLDAEL-UKJJDJLKSA-N. The full InChI is InChI=1S/C33H49NO7Si/c1-23-28(38-5)18-26(19-29(23)39-6)32(41-42(8,9)33(2,3)4)25(17-13-16-24-14-11-10-12-15-24)20-30(36)34-22-27(35)21-31(37)40-7/h10-12,14-15,18-19,25,32H,13,16-17,20-22H2,1-9H3,(H,34,36)/t25-,32-/m0/s1.

What are the key properties of methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate?

methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate has a molecular weight of 599.84 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate is sourced from PubChem (CID 66861609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).