but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate

C31H47NO5Si — CID 91380656

About but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate

but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate (PubChem CID 91380656) has the molecular formula C31H47NO5Si and a molecular weight of 541.81 g/mol. Its IUPAC name is but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate
• PubChem CID: 91380656
• Molecular Formula: C31H47NO5Si
• Molecular Weight: 541.81 g/mol
• Exact Mass: 541.32
• IUPAC Name: but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate
• SMILES: C=CCCOC(=O)[C@@H](NC(=O)C=CC=CC(C)=Cc1ccc(O[Si](C)(C)C(C)(C)C)c(OC)c1)C(C)(C)C
• InChI: InChI=1S/C31H47NO5Si/c1-12-13-20-36-29(34)28(30(3,4)5)32-27(33)17-15-14-16-23(2)21-24-18-19-25(26(22-24)35-9)37-38(10,11)31(6,7)8/h12,14-19,21-22,28H,1,13,20H2,2-11H3,(H,32,33)/t28-/m1/s1
• InChIKey: ZGGVBIMALFGUEL-MUUNZHRXSA-N
• XLogP: 7.25
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.81
LogP ≤ 5	7.25
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate?

The IUPAC name of but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate (CID 91380656) is but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate.

What is the SMILES notation for but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate?

The canonical SMILES for but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate is C=CCCOC(=O)[C@@H](NC(=O)C=CC=CC(C)=Cc1ccc(O[Si](C)(C)C(C)(C)C)c(OC)c1)C(C)(C)C.

What is the InChIKey of but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate?

The InChIKey is ZGGVBIMALFGUEL-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H47NO5Si/c1-12-13-20-36-29(34)28(30(3,4)5)32-27(33)17-15-14-16-23(2)21-24-18-19-25(26(22-24)35-9)37-38(10,11)31(6,7)8/h12,14-19,21-22,28H,1,13,20H2,2-11H3,(H,32,33)/t28-/m1/s1.

What are the key properties of but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate?

but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate has a molecular weight of 541.81 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (2S)-2-[[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-methylhepta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 91380656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).