benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate

C86H81F2N9O10S — CID 160972536

IUPACbenzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC[C@@H](C)OC(=O)NCc1cc(-c2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccccc5CNC(=O)OCc5ccccc5)c(C(=O)NCc5ccc(F)cc5F)c4)cc3C(=O)NCCc3ccccn3)c(CNC(=O)C[C@@H](C)c3ccccc3)c2)ccc1-c1ccccc1C(=O)NCc1cccc(C)n1
InChIInChI=1S/C86H81F2N9O10S/c1-5-57(4)107-86(103)95-52-65-45-61(31-36-72(65)74-28-14-15-29-77(74)82(99)93-53-69-26-18-19-56(3)96-69)60-32-37-73(64(44-60)51-91-81(98)43-55(2)59-22-10-7-11-23-59)75-38-34-68(47-78(75)83(100)90-42-40-67-25-16-17-41-89-67)97-108(104,105)70-35-39-76(79(48-70)84(101)92-50-63-30-33-66(87)46-80(63)88)71-27-13-12-24-62(71)49-94-85(102)106-54-58-20-8-6-9-21-58/h6-39,41,44-48,55,57,97H,5,40,42-43,49-54H2,1-4H3,(H,90,100)(H,91,98)(H,92,101)(H,93,99)(H,94,102)(H,95,103)/t55-,57-/m1/s1
InChIKeySYLGQAUPEPDISH-RMXLJYCESA-N
MW1470.71 g/mol
LogP15.63
Rot. Bonds30

About benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate

benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 160972536) has the molecular formula C86H81F2N9O10S and a molecular weight of 1470.71 g/mol. Its IUPAC name is benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
PubChem CID160972536
Molecular FormulaC86H81F2N9O10S
Molecular Weight1470.71 g/mol
Exact Mass1469.58
IUPAC Namebenzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC[C@@H](C)OC(=O)NCc1cc(-c2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccccc5CNC(=O)OCc5ccccc5)c(C(=O)NCc5ccc(F)cc5F)c4)cc3C(=O)NCCc3ccccn3)c(CNC(=O)C[C@@H](C)c3ccccc3)c2)ccc1-c1ccccc1C(=O)NCc1cccc(C)n1
InChIInChI=1S/C86H81F2N9O10S/c1-5-57(4)107-86(103)95-52-65-45-61(31-36-72(65)74-28-14-15-29-77(74)82(99)93-53-69-26-18-19-56(3)96-69)60-32-37-73(64(44-60)51-91-81(98)43-55(2)59-22-10-7-11-23-59)75-38-34-68(47-78(75)83(100)90-42-40-67-25-16-17-41-89-67)97-108(104,105)70-35-39-76(79(48-70)84(101)92-50-63-30-33-66(87)46-80(63)88)71-27-13-12-24-62(71)49-94-85(102)106-54-58-20-8-6-9-21-58/h6-39,41,44-48,55,57,97H,5,40,42-43,49-54H2,1-4H3,(H,90,100)(H,91,98)(H,92,101)(H,93,99)(H,94,102)(H,95,103)/t55-,57-/m1/s1
InChIKeySYLGQAUPEPDISH-RMXLJYCESA-N
XLogP15.63
TPSA265.01 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001470.71
LogP ≤ 515.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide;benzyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]-4-sulfamoylphenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(3-methoxypropylcarbamoyl)phenyl]phenyl]methyl]carbamate;[(2R)-butan-2-yl] N-[[2-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate;N-cyclopentyl-2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide;methane;2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(4-methylpentan-2-yl)benzamide;2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(3-propan-2-yloxypropyl)benzamide;2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 162011324
benzyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;(4-fluorophenyl)methyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate;methane;[(1S)-1-phenylbutyl] N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;4,4,4-trifluorobutyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 159285461
(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978511
benzyl N-[[2-[2-[(5-methyl-2-oxohexan-3-yl)carbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(benzylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[(4-ethylphenyl)carbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-pyridin-3-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;methane;methyl 3-phenyl-2-[[2-[2-(phenylmethoxycarbonylaminomethyl)phenyl]benzoyl]amino]propanoate
CID 157090694
benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978520
phenyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978589
N-benzyl-2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide;2-[2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide;bis(2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(2-phenylethyl)benzamide);2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide
CID 123600471
2-(2-ethylphenyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 142054987
N-[2-(2-fluorophenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 31282050
benzyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamate
CID 18108915
N-[(2,4-difluorophenyl)methyl]-2-[2-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]benzamide
CID 22978564
N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 38538539

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (CID 160972536) is benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is CC[C@@H](C)OC(=O)NCc1cc(-c2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccccc5CNC(=O)OCc5ccccc5)c(C(=O)NCc5ccc(F)cc5F)c4)cc3C(=O)NCCc3ccccn3)c(CNC(=O)C[C@@H](C)c3ccccc3)c2)ccc1-c1ccccc1C(=O)NCc1cccc(C)n1.
What is the InChIKey of benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is SYLGQAUPEPDISH-RMXLJYCESA-N. The full InChI is InChI=1S/C86H81F2N9O10S/c1-5-57(4)107-86(103)95-52-65-45-61(31-36-72(65)74-28-14-15-29-77(74)82(99)93-53-69-26-18-19-56(3)96-69)60-32-37-73(64(44-60)51-91-81(98)43-55(2)59-22-10-7-11-23-59)75-38-34-68(47-78(75)83(100)90-42-40-67-25-16-17-41-89-67)97-108(104,105)70-35-39-76(79(48-70)84(101)92-50-63-30-33-66(87)46-80(63)88)71-27-13-12-24-62(71)49-94-85(102)106-54-58-20-8-6-9-21-58/h6-39,41,44-48,55,57,97H,5,40,42-43,49-54H2,1-4H3,(H,90,100)(H,91,98)(H,92,101)(H,93,99)(H,94,102)(H,95,103)/t55-,57-/m1/s1.
What are the key properties of benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 1470.71 g/mol, XLogP of 15.63, 30 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[4-[[4-[4-[3-[[[(2R)-butan-2-yl]oxycarbonylamino]methyl]-4-[2-[(6-methyl-2-pyridinyl)methylcarbamoyl]phenyl]phenyl]-2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]sulfamoyl]-2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 160972536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).