trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C42H51ClF2N4O8S — CID 147096907

IUPACtrans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O
InChIInChI=1S/C42H51ClF2N4O8S/c1-8-21-16-41(21,38(53)54)17-31(50)30-13-23(18-49(30)37(52)27(40(4,5)6)14-34(51)57-22-11-25-26(12-22)42(25,44)45)56-33-15-28(29-19-58-39(48-29)46-20(2)3)47-36-24(33)9-10-32(55-7)35(36)43/h9-10,15,19-23,25-27,30H,8,11-14,16-18H2,1-7H3,(H,46,48)(H,53,54)/t21-,22?,23-,25-,26+,27-,30+,41-/m1/s1
InChIKeyBJXCSBDEVNFHRW-JLILZZRCSA-N
MW845.41 g/mol
LogP8.29
Rot. Bonds15

About trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 147096907) has the molecular formula C42H51ClF2N4O8S and a molecular weight of 845.41 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID147096907
Molecular FormulaC42H51ClF2N4O8S
Molecular Weight845.41 g/mol
Exact Mass844.31
IUPAC Nametrans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O
InChIInChI=1S/C42H51ClF2N4O8S/c1-8-21-16-41(21,38(53)54)17-31(50)30-13-23(18-49(30)37(52)27(40(4,5)6)14-34(51)57-22-11-25-26(12-22)42(25,44)45)56-33-15-28(29-19-58-39(48-29)46-20(2)3)47-36-24(33)9-10-32(55-7)35(36)43/h9-10,15,19-23,25-27,30H,8,11-14,16-18H2,1-7H3,(H,46,48)(H,53,54)/t21-,22?,23-,25-,26+,27-,30+,41-/m1/s1
InChIKeyBJXCSBDEVNFHRW-JLILZZRCSA-N
XLogP8.29
TPSA157.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.41
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Ciluprevir
CID 9853710
Gs-9256
CID 24823649
GS-9451
CID 25167947
(2R,12Z,13aS,14aR,16aS)-2-({8-Chloro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-N-(cyclopropylsulfonyl)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide
CID 44589545
(2R,12Z,13aS,14aR,16aS)-2-({8-Chloro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide
CID 44589547
(1S,4R,6S,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11158552
(1S,4R,6S,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11181822
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11262774
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11468306
(2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
CID 54582842
(1S,4R,6S,7E,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 76314362
(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 122195655

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 147096907) is trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is BJXCSBDEVNFHRW-JLILZZRCSA-N. The full InChI is InChI=1S/C42H51ClF2N4O8S/c1-8-21-16-41(21,38(53)54)17-31(50)30-13-23(18-49(30)37(52)27(40(4,5)6)14-34(51)57-22-11-25-26(12-22)42(25,44)45)56-33-15-28(29-19-58-39(48-29)46-20(2)3)47-36-24(33)9-10-32(55-7)35(36)43/h9-10,15,19-23,25-27,30H,8,11-14,16-18H2,1-7H3,(H,46,48)(H,53,54)/t21-,22?,23-,25-,26+,27-,30+,41-/m1/s1.
What are the key properties of trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 845.41 g/mol, XLogP of 8.29, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[2-[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 147096907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).