tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate

C37H53F2N7O6Si — CID 70651061

IUPACtert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2c(NC(=O)c3nc(-c4ccnc(NC(=O)OC(C)(C)C)c4)cn3COCC[Si](C)(C)C)ccc(F)c2F)CC1
InChIInChI=1S/C37H53F2N7O6Si/c1-36(2,3)51-34(48)41-21-24-13-16-45(17-14-24)31-27(11-10-26(38)30(31)39)43-33(47)32-42-28(22-46(32)23-50-18-19-53(7,8)9)25-12-15-40-29(20-25)44-35(49)52-37(4,5)6/h10-12,15,20,22,24H,13-14,16-19,21,23H2,1-9H3,(H,41,48)(H,43,47)(H,40,44,49)
InChIKeyFWHDDMQOZCDUSL-UHFFFAOYSA-N
MW757.96 g/mol
LogP7.88
Rot. Bonds12

About tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 70651061) has the molecular formula C37H53F2N7O6Si and a molecular weight of 757.96 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate
PubChem CID70651061
Molecular FormulaC37H53F2N7O6Si
Molecular Weight757.96 g/mol
Exact Mass757.38
IUPAC Nametert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2c(NC(=O)c3nc(-c4ccnc(NC(=O)OC(C)(C)C)c4)cn3COCC[Si](C)(C)C)ccc(F)c2F)CC1
InChIInChI=1S/C37H53F2N7O6Si/c1-36(2,3)51-34(48)41-21-24-13-16-45(17-14-24)31-27(11-10-26(38)30(31)39)43-33(47)32-42-28(22-46(32)23-50-18-19-53(7,8)9)25-12-15-40-29(20-25)44-35(49)52-37(4,5)6/h10-12,15,20,22,24H,13-14,16-19,21,23H2,1-9H3,(H,41,48)(H,43,47)(H,40,44,49)
InChIKeyFWHDDMQOZCDUSL-UHFFFAOYSA-N
XLogP7.88
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate (CID 70651061) is tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2c(NC(=O)c3nc(-c4ccnc(NC(=O)OC(C)(C)C)c4)cn3COCC[Si](C)(C)C)ccc(F)c2F)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is FWHDDMQOZCDUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53F2N7O6Si/c1-36(2,3)51-34(48)41-21-24-13-16-45(17-14-24)31-27(11-10-26(38)30(31)39)43-33(47)32-42-28(22-46(32)23-50-18-19-53(7,8)9)25-12-15-40-29(20-25)44-35(49)52-37(4,5)6/h10-12,15,20,22,24H,13-14,16-19,21,23H2,1-9H3,(H,41,48)(H,43,47)(H,40,44,49).
What are the key properties of tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 757.96 g/mol, XLogP of 7.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 70651061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).