tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate

C41H49ClF2N4O6 — CID 177361623

IUPACtert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NC4CC(CNC(=O)OC(C)(C)C)C4)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C41H49ClF2N4O6/c1-22-32-31(19-29(43)35(42)34(32)33-28(37(45)49)15-16-30(52-5)36(33)44)53-41(22,25-9-7-6-8-10-25)21-47-26-13-11-24(12-14-26)38(50)48-27-17-23(18-27)20-46-39(51)54-40(2,3)4/h6-10,15-16,19,22-24,26-27,47H,11-14,17-18,20-21H2,1-5H3,(H2,45,49)(H,46,51)(H,48,50)/t22-,23?,24?,26?,27?,41-/m0/s1
InChIKeyUOWATCPJNBFOTB-KVULYDFPSA-N
MW767.31 g/mol
LogP7.35
Rot. Bonds11

About tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate

tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 177361623) has the molecular formula C41H49ClF2N4O6 and a molecular weight of 767.31 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
PubChem CID177361623
Molecular FormulaC41H49ClF2N4O6
Molecular Weight767.31 g/mol
Exact Mass766.33
IUPAC Nametert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NC4CC(CNC(=O)OC(C)(C)C)C4)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C41H49ClF2N4O6/c1-22-32-31(19-29(43)35(42)34(32)33-28(37(45)49)15-16-30(52-5)36(33)44)53-41(22,25-9-7-6-8-10-25)21-47-26-13-11-24(12-14-26)38(50)48-27-17-23(18-27)20-46-39(51)54-40(2,3)4/h6-10,15-16,19,22-24,26-27,47H,11-14,17-18,20-21H2,1-5H3,(H2,45,49)(H,46,51)(H,48,50)/t22-,23?,24?,26?,27?,41-/m0/s1
InChIKeyUOWATCPJNBFOTB-KVULYDFPSA-N
XLogP7.35
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.31
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate (CID 177361623) is tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NC4CC(CNC(=O)OC(C)(C)C)C4)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is UOWATCPJNBFOTB-KVULYDFPSA-N. The full InChI is InChI=1S/C41H49ClF2N4O6/c1-22-32-31(19-29(43)35(42)34(32)33-28(37(45)49)15-16-30(52-5)36(33)44)53-41(22,25-9-7-6-8-10-25)21-47-26-13-11-24(12-14-26)38(50)48-27-17-23(18-27)20-46-39(51)54-40(2,3)4/h6-10,15-16,19,22-24,26-27,47H,11-14,17-18,20-21H2,1-5H3,(H2,45,49)(H,46,51)(H,48,50)/t22-,23?,24?,26?,27?,41-/m0/s1.
What are the key properties of tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate?
tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 767.31 g/mol, XLogP of 7.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 177361623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).