tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H55N5O9S — CID 25000284

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2c(CO[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)c5ccccc5)CCC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccc4c(c3)CCC4)nc2c1
InChIInChI=1S/C46H55N5O9S/c1-28(2)40(48-44(55)60-45(3,4)5)42(53)51-26-34(25-39(51)41(52)49-46(20-11-21-46)43(54)50-61(56,57)35-14-8-7-9-15-35)59-27-32-23-37(31-17-16-29-12-10-13-30(29)22-31)47-38-24-33(58-6)18-19-36(32)38/h7-9,14-19,22-24,28,34,39-40H,10-13,20-21,25-27H2,1-6H3,(H,48,55)(H,49,52)(H,50,54)/t34-,39+,40+/m1/s1
InChIKeyFCORLTKVOVZYTM-ZRMRDTSDSA-N
MW854.04 g/mol
LogP5.98
Rot. Bonds13

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25000284) has the molecular formula C46H55N5O9S and a molecular weight of 854.04 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID25000284
Molecular FormulaC46H55N5O9S
Molecular Weight854.04 g/mol
Exact Mass853.37
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2c(CO[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)c5ccccc5)CCC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccc4c(c3)CCC4)nc2c1
InChIInChI=1S/C46H55N5O9S/c1-28(2)40(48-44(55)60-45(3,4)5)42(53)51-26-34(25-39(51)41(52)49-46(20-11-21-46)43(54)50-61(56,57)35-14-8-7-9-15-35)59-27-32-23-37(31-17-16-29-12-10-13-30(29)22-31)47-38-24-33(58-6)18-19-36(32)38/h7-9,14-19,22-24,28,34,39-40H,10-13,20-21,25-27H2,1-6H3,(H,48,55)(H,49,52)(H,50,54)/t34-,39+,40+/m1/s1
InChIKeyFCORLTKVOVZYTM-ZRMRDTSDSA-N
XLogP5.98
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.04
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 162211830
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59783251
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24999964
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 20769331
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24997487
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59997110
tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 20769338
tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20769349
tert-butyl N-[1-[2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20769319
tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20769313
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
(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25000284) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc2c(CO[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)c5ccccc5)CCC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccc4c(c3)CCC4)nc2c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FCORLTKVOVZYTM-ZRMRDTSDSA-N. The full InChI is InChI=1S/C46H55N5O9S/c1-28(2)40(48-44(55)60-45(3,4)5)42(53)51-26-34(25-39(51)41(52)49-46(20-11-21-46)43(54)50-61(56,57)35-14-8-7-9-15-35)59-27-32-23-37(31-17-16-29-12-10-13-30(29)22-31)47-38-24-33(58-6)18-19-36(32)38/h7-9,14-19,22-24,28,34,39-40H,10-13,20-21,25-27H2,1-6H3,(H,48,55)(H,49,52)(H,50,54)/t34-,39+,40+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 854.04 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25000284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).