tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate

C46H74N4O6Si — CID 54439845

IUPACtert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
SMILES[3H]c1ccc(C[C@@](CC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(O[Si](C)(C)CCCC)C(=O)N[C@H](C(=O)N2CCC(NCCOC)CC2)C2CCCCC2)cc1
InChIInChI=1S/C46H74N4O6Si/c1-8-9-33-57(6,7)56-46(35-37-21-15-11-16-22-37,28-25-40(34-36-19-13-10-14-20-36)48-44(53)55-45(2,3)4)43(52)49-41(38-23-17-12-18-24-38)42(51)50-30-26-39(27-31-50)47-29-32-54-5/h10-11,13-16,19-22,38-41,47H,8-9,12,17-18,23-35H2,1-7H3,(H,48,53)(H,49,52)/t40-,41-,46+/m0/s1/i11T
InChIKeyWNIBOQMYOZNJPA-AMGYCYMPSA-N
MW809.21 g/mol
LogP8.20
Rot. Bonds21

About tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate

tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate (PubChem CID 54439845) has the molecular formula C46H74N4O6Si and a molecular weight of 809.21 g/mol. Its IUPAC name is tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
PubChem CID54439845
Molecular FormulaC46H74N4O6Si
Molecular Weight809.21 g/mol
Exact Mass808.55
IUPAC Nametert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
SMILES[3H]c1ccc(C[C@@](CC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(O[Si](C)(C)CCCC)C(=O)N[C@H](C(=O)N2CCC(NCCOC)CC2)C2CCCCC2)cc1
InChIInChI=1S/C46H74N4O6Si/c1-8-9-33-57(6,7)56-46(35-37-21-15-11-16-22-37,28-25-40(34-36-19-13-10-14-20-36)48-44(53)55-45(2,3)4)43(52)49-41(38-23-17-12-18-24-38)42(51)50-30-26-39(27-31-50)47-29-32-54-5/h10-11,13-16,19-22,38-41,47H,8-9,12,17-18,23-35H2,1-7H3,(H,48,53)(H,49,52)/t40-,41-,46+/m0/s1/i11T
InChIKeyWNIBOQMYOZNJPA-AMGYCYMPSA-N
XLogP8.20
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.21
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate (CID 54439845) is tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate is [3H]c1ccc(C[C@@](CC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(O[Si](C)(C)CCCC)C(=O)N[C@H](C(=O)N2CCC(NCCOC)CC2)C2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
The InChIKey is WNIBOQMYOZNJPA-AMGYCYMPSA-N. The full InChI is InChI=1S/C46H74N4O6Si/c1-8-9-33-57(6,7)56-46(35-37-21-15-11-16-22-37,28-25-40(34-36-19-13-10-14-20-36)48-44(53)55-45(2,3)4)43(52)49-41(38-23-17-12-18-24-38)42(51)50-30-26-39(27-31-50)47-29-32-54-5/h10-11,13-16,19-22,38-41,47H,8-9,12,17-18,23-35H2,1-7H3,(H,48,53)(H,49,52)/t40-,41-,46+/m0/s1/i11T.
What are the key properties of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate has a molecular weight of 809.21 g/mol, XLogP of 8.20, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 54439845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).