benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

C42H52F2N4O6Si — CID 19695849

IUPACbenzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C42H52F2N4O6Si/c1-29(2)36(37(54-55(6,7)41(3,4)5)42(43,44)39(51)45-26-25-30-17-11-8-12-18-30)47-35(49)27-48-34(32-21-15-10-16-22-32)24-23-33(38(48)50)46-40(52)53-28-31-19-13-9-14-20-31/h8-24,29,36-37H,25-28H2,1-7H3,(H,45,51)(H,46,52)(H,47,49)
InChIKeyKCFPPUHOWJLKPE-UHFFFAOYSA-N
MW774.98 g/mol
LogP7.79
Rot. Bonds16

About benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (PubChem CID 19695849) has the molecular formula C42H52F2N4O6Si and a molecular weight of 774.98 g/mol. Its IUPAC name is benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
PubChem CID19695849
Molecular FormulaC42H52F2N4O6Si
Molecular Weight774.98 g/mol
Exact Mass774.36
IUPAC Namebenzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C42H52F2N4O6Si/c1-29(2)36(37(54-55(6,7)41(3,4)5)42(43,44)39(51)45-26-25-30-17-11-8-12-18-30)47-35(49)27-48-34(32-21-15-10-16-22-32)24-23-33(38(48)50)46-40(52)53-28-31-19-13-9-14-20-31/h8-24,29,36-37H,25-28H2,1-7H3,(H,45,51)(H,46,52)(H,47,49)
InChIKeyKCFPPUHOWJLKPE-UHFFFAOYSA-N
XLogP7.79
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.98
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (CID 19695849) is benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)C(=O)NCCc1ccccc1.
What is the InChIKey of benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The InChIKey is KCFPPUHOWJLKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F2N4O6Si/c1-29(2)36(37(54-55(6,7)41(3,4)5)42(43,44)39(51)45-26-25-30-17-11-8-12-18-30)47-35(49)27-48-34(32-21-15-10-16-22-32)24-23-33(38(48)50)46-40(52)53-28-31-19-13-9-14-20-31/h8-24,29,36-37H,25-28H2,1-7H3,(H,45,51)(H,46,52)(H,47,49).
What are the key properties of benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate has a molecular weight of 774.98 g/mol, XLogP of 7.79, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 19695849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).