trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C46H62ClN7O7S — CID 71594376

IUPACtrans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCCCC4)ccc23)CN1C(=O)[C@@H](NC(=O)C1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H62ClN7O7S/c1-7-29-22-46(29,43(58)59)52-41(56)34-20-30(23-54(34)42(57)39(45(4,5)6)51-40(55)28-18-26-17-27(26)19-28)61-36-21-32(33-24-62-44(50-33)48-25(2)3)49-38-31(36)11-12-35(37(38)47)60-16-15-53-13-9-8-10-14-53/h11-12,21,24-30,34,39H,7-10,13-20,22-23H2,1-6H3,(H,48,50)(H,51,55)(H,52,56)(H,58,59)/t26-,27+,28?,29-,30?,34?,39-,46-/m1/s1
InChIKeySEEIRINTZPFONZ-FMHANZMKSA-N
MW892.56 g/mol
LogP6.99
Rot. Bonds16

About trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 71594376) has the molecular formula C46H62ClN7O7S and a molecular weight of 892.56 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID71594376
Molecular FormulaC46H62ClN7O7S
Molecular Weight892.56 g/mol
Exact Mass891.41
IUPAC Nametrans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCCCC4)ccc23)CN1C(=O)[C@@H](NC(=O)C1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H62ClN7O7S/c1-7-29-22-46(29,43(58)59)52-41(56)34-20-30(23-54(34)42(57)39(45(4,5)6)51-40(55)28-18-26-17-27(26)19-28)61-36-21-32(33-24-62-44(50-33)48-25(2)3)49-38-31(36)11-12-35(37(38)47)60-16-15-53-13-9-8-10-14-53/h11-12,21,24-30,34,39H,7-10,13-20,22-23H2,1-6H3,(H,48,50)(H,51,55)(H,52,56)(H,58,59)/t26-,27+,28?,29-,30?,34?,39-,46-/m1/s1
InChIKeySEEIRINTZPFONZ-FMHANZMKSA-N
XLogP6.99
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.56
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 25168749
trans-(1R,2R)-1-[[(4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 129184896
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 129195057
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 129195736
trans-(1R,2R)-1-[[(4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 126590519
(2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 129195387
(2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-[2-ethoxyethyl(methyl)amino]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 88583661
trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163822074
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 158333898
methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 129195821
[(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134503638
bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 158472130

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 71594376) is trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCCCC4)ccc23)CN1C(=O)[C@@H](NC(=O)C1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is SEEIRINTZPFONZ-FMHANZMKSA-N. The full InChI is InChI=1S/C46H62ClN7O7S/c1-7-29-22-46(29,43(58)59)52-41(56)34-20-30(23-54(34)42(57)39(45(4,5)6)51-40(55)28-18-26-17-27(26)19-28)61-36-21-32(33-24-62-44(50-33)48-25(2)3)49-38-31(36)11-12-35(37(38)47)60-16-15-53-13-9-8-10-14-53/h11-12,21,24-30,34,39H,7-10,13-20,22-23H2,1-6H3,(H,48,50)(H,51,55)(H,52,56)(H,58,59)/t26-,27+,28?,29-,30?,34?,39-,46-/m1/s1.
What are the key properties of trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 892.56 g/mol, XLogP of 6.99, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[[1-[(2S)-2-[[(1R,5S)-bicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperidin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71594376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).