(4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide

C44H51N5O9S — CID 67561385

IUPAC(4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4)N(C(=O)C(NC(=O)[C@@H](OC)c4ccccc4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C44H51N5O9S/c1-42(2,3)37(46-39(51)36(57-6)28-15-11-8-12-16-28)40(52)49-26-30(24-34(49)38(50)47-44(21-22-44)41(53)48-59(54,55)43(4)19-20-43)58-35-25-32(27-13-9-7-10-14-27)45-33-23-29(56-5)17-18-31(33)35/h7-18,23,25,30,34,36-37H,19-22,24,26H2,1-6H3,(H,46,51)(H,47,50)(H,48,53)/t30-,34?,36+,37?/m1/s1
InChIKeyXXYCIRDMSMGJQA-QWTBZPMCSA-N
MW825.99 g/mol
LogP4.82
Rot. Bonds14

About (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide

(4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 67561385) has the molecular formula C44H51N5O9S and a molecular weight of 825.99 g/mol. Its IUPAC name is (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide
PubChem CID67561385
Molecular FormulaC44H51N5O9S
Molecular Weight825.99 g/mol
Exact Mass825.34
IUPAC Name(4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4)N(C(=O)C(NC(=O)[C@@H](OC)c4ccccc4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C44H51N5O9S/c1-42(2,3)37(46-39(51)36(57-6)28-15-11-8-12-16-28)40(52)49-26-30(24-34(49)38(50)47-44(21-22-44)41(53)48-59(54,55)43(4)19-20-43)58-35-25-32(27-13-9-7-10-14-27)45-33-23-29(56-5)17-18-31(33)35/h7-18,23,25,30,34,36-37H,19-22,24,26H2,1-6H3,(H,46,51)(H,47,50)(H,48,53)/t30-,34?,36+,37?/m1/s1
InChIKeyXXYCIRDMSMGJQA-QWTBZPMCSA-N
XLogP4.82
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500825.99
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67561019
tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59907511
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773744
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773687
1-(3,3-dimethylbutanoyl)-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 90955257
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-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773709
[(2R)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68595690
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[2-(thiophen-2-ylsulfonylcarbamoyl)spiro[2.2]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59990842
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450716
[1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 154500432

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide (CID 67561385) is (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4)N(C(=O)C(NC(=O)[C@@H](OC)c4ccccc4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is XXYCIRDMSMGJQA-QWTBZPMCSA-N. The full InChI is InChI=1S/C44H51N5O9S/c1-42(2,3)37(46-39(51)36(57-6)28-15-11-8-12-16-28)40(52)49-26-30(24-34(49)38(50)47-44(21-22-44)41(53)48-59(54,55)43(4)19-20-43)58-35-25-32(27-13-9-7-10-14-27)45-33-23-29(56-5)17-18-31(33)35/h7-18,23,25,30,34,36-37H,19-22,24,26H2,1-6H3,(H,46,51)(H,47,50)(H,48,53)/t30-,34?,36+,37?/m1/s1.
What are the key properties of (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
(4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 825.99 g/mol, XLogP of 4.82, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67561385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).