tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate

C40H59FN6O9S — CID 123313311

IUPACtert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate
SMILESCCCC(C)CC(CC)C(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2nc3cc(OC)c(F)cc3nc2C)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C
InChIInChI=1S/C40H59FN6O9S/c1-11-13-22(3)16-25(12-2)32(44-37(51)56-38(6,7)8)35(49)47-21-26(55-34-24(5)42-28-18-27(41)31(54-10)19-29(28)43-34)17-30(47)33(48)45-40(20-23(40)4)36(50)46-57(52,53)39(9)14-15-39/h18-19,22-23,25-26,30,32H,11-17,20-21H2,1-10H3,(H,44,51)(H,45,48)(H,46,50)
InChIKeyJZMJDSVYFDMCOJ-UHFFFAOYSA-N
MW819.01 g/mol
LogP5.07
Rot. Bonds16

About tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate

tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate (PubChem CID 123313311) has the molecular formula C40H59FN6O9S and a molecular weight of 819.01 g/mol. Its IUPAC name is tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate
PubChem CID123313311
Molecular FormulaC40H59FN6O9S
Molecular Weight819.01 g/mol
Exact Mass818.40
IUPAC Nametert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate
SMILESCCCC(C)CC(CC)C(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2nc3cc(OC)c(F)cc3nc2C)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C
InChIInChI=1S/C40H59FN6O9S/c1-11-13-22(3)16-25(12-2)32(44-37(51)56-38(6,7)8)35(49)47-21-26(55-34-24(5)42-28-18-27(41)31(54-10)19-29(28)43-34)17-30(47)33(48)45-40(20-23(40)4)36(50)46-57(52,53)39(9)14-15-39/h18-19,22-23,25-26,30,32H,11-17,20-21H2,1-10H3,(H,44,51)(H,45,48)(H,46,50)
InChIKeyJZMJDSVYFDMCOJ-UHFFFAOYSA-N
XLogP5.07
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.01
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate with MolForge

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Related Compounds

(3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate
CID 126625427
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate
CID 129106864
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134693823
tert-butyl N-[1-[2-[[2-but-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxoheptan-2-yl]carbamate
CID 123675863
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfinylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 155736392
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-[(1-butylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142895005
[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443261
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-hex-1-enylcyclopropyl]carbamoyl]-4-(3-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123177539
[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443156
4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide
CID 123166410
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 71033168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate (CID 123313311) is tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate is CCCC(C)CC(CC)C(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2nc3cc(OC)c(F)cc3nc2C)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C.
What is the InChIKey of tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate?
The InChIKey is JZMJDSVYFDMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59FN6O9S/c1-11-13-22(3)16-25(12-2)32(44-37(51)56-38(6,7)8)35(49)47-21-26(55-34-24(5)42-28-18-27(41)31(54-10)19-29(28)43-34)17-30(47)33(48)45-40(20-23(40)4)36(50)46-57(52,53)39(9)14-15-39/h18-19,22-23,25-26,30,32H,11-17,20-21H2,1-10H3,(H,44,51)(H,45,48)(H,46,50).
What are the key properties of tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate?
tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate has a molecular weight of 819.01 g/mol, XLogP of 5.07, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate is sourced from PubChem (CID 123313311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).