tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H45NO7SSi — CID 10674323

IUPACtert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(/C=C/S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H45NO7SSi/c1-25(2,3)33-23(29)28(24(30)34-26(4,5)6)19-17-21(35-37(10,11)27(7,8)9)18-20-36(31,32)22-15-13-12-14-16-22/h12-16,18,20-21H,17,19H2,1-11H3/b20-18+
InChIKeyPWRLKSCBLNQUOH-CZIZESTLSA-N
MW555.81 g/mol
LogP6.93
Rot. Bonds8

About tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10674323) has the molecular formula C27H45NO7SSi and a molecular weight of 555.81 g/mol. Its IUPAC name is tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10674323
Molecular FormulaC27H45NO7SSi
Molecular Weight555.81 g/mol
Exact Mass555.27
IUPAC Nametert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(/C=C/S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H45NO7SSi/c1-25(2,3)33-23(29)28(24(30)34-26(4,5)6)19-17-21(35-37(10,11)27(7,8)9)18-20-36(31,32)22-15-13-12-14-16-22/h12-16,18,20-21H,17,19H2,1-11H3/b20-18+
InChIKeyPWRLKSCBLNQUOH-CZIZESTLSA-N
XLogP6.93
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10674323) is tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCC(/C=C/S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PWRLKSCBLNQUOH-CZIZESTLSA-N. The full InChI is InChI=1S/C27H45NO7SSi/c1-25(2,3)33-23(29)28(24(30)34-26(4,5)6)19-17-21(35-37(10,11)27(7,8)9)18-20-36(31,32)22-15-13-12-14-16-22/h12-16,18,20-21H,17,19H2,1-11H3/b20-18+.
What are the key properties of tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 555.81 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10674323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).