tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate

C28H55NO5Si2 — CID 131735301

About tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate

tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate (PubChem CID 131735301) has the molecular formula C28H55NO5Si2 and a molecular weight of 541.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate
• PubChem CID: 131735301
• Molecular Formula: C28H55NO5Si2
• Molecular Weight: 541.92 g/mol
• Exact Mass: 541.36
• IUPAC Name: tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate
• SMILES: C=C(CCO[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(CC(=O)C=CC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H55NO5Si2/c1-16-17-23(30)20-29(25(31)34-26(3,4)5)24(21-33-36(14,15)28(9,10)11)22(2)18-19-32-35(12,13)27(6,7)8/h16-17,24H,2,18-21H2,1,3-15H3/t24-/m1/s1
• InChIKey: APGPJPHSZPEWPQ-XMMPIXPASA-N
• XLogP: 7.73
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.92
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate?

The IUPAC name of tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate (CID 131735301) is tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate is C=C(CCO[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(CC(=O)C=CC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate?

The InChIKey is APGPJPHSZPEWPQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H55NO5Si2/c1-16-17-23(30)20-29(25(31)34-26(3,4)5)24(21-33-36(14,15)28(9,10)11)22(2)18-19-32-35(12,13)27(6,7)8/h16-17,24H,2,18-21H2,1,3-15H3/t24-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate?

tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate has a molecular weight of 541.92 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenepentan-2-yl]-N-(2-oxopent-3-enyl)carbamate is sourced from PubChem (CID 131735301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).