(2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C28H29F3N4O7S — CID 71243853

IUPAC(2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)N1C[C@@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)O)C(=O)OC
InChIInChI=1S/C28H29F3N4O7S/c1-5-14-10-27(14,25(38)41-4)34-26(39)35-11-15(8-18(35)24(36)37)42-20-9-17(23-33-21(12-43-23)28(29,30)31)32-22-13(2)19(40-3)7-6-16(20)22/h6-7,9,12,14-15,18H,5,8,10-11H2,1-4H3,(H,34,39)(H,36,37)/t14-,15+,18+,27-/m1/s1
InChIKeyZKFAPPQQURJYKH-LYTBHSBFSA-N
MW622.62 g/mol
LogP4.65
Rot. Bonds8

About (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 71243853) has the molecular formula C28H29F3N4O7S and a molecular weight of 622.62 g/mol. Its IUPAC name is (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
PubChem CID71243853
Molecular FormulaC28H29F3N4O7S
Molecular Weight622.62 g/mol
Exact Mass622.17
IUPAC Name(2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)N1C[C@@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)O)C(=O)OC
InChIInChI=1S/C28H29F3N4O7S/c1-5-14-10-27(14,25(38)41-4)34-26(39)35-11-15(8-18(35)24(36)37)42-20-9-17(23-33-21(12-43-23)28(29,30)31)32-22-13(2)19(40-3)7-6-16(20)22/h6-7,9,12,14-15,18H,5,8,10-11H2,1-4H3,(H,34,39)(H,36,37)/t14-,15+,18+,27-/m1/s1
InChIKeyZKFAPPQQURJYKH-LYTBHSBFSA-N
XLogP4.65
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate
CID 66650411
trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
CID 59319394
methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 91530240
1-(2-anilino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 75167878
methyl (2R,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
CID 123708985
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 67121971
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 159351446
tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 70890548
4-[2-(4-ethyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123496104
trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 134259061
trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 46930347
(2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 67992205

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 71243853) is (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)N1C[C@@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)O)C(=O)OC.
What is the InChIKey of (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is ZKFAPPQQURJYKH-LYTBHSBFSA-N. The full InChI is InChI=1S/C28H29F3N4O7S/c1-5-14-10-27(14,25(38)41-4)34-26(39)35-11-15(8-18(35)24(36)37)42-20-9-17(23-33-21(12-43-23)28(29,30)31)32-22-13(2)19(40-3)7-6-16(20)22/h6-7,9,12,14-15,18H,5,8,10-11H2,1-4H3,(H,34,39)(H,36,37)/t14-,15+,18+,27-/m1/s1.
What are the key properties of (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 622.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71243853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).