trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C167H217Cl4N27O37S4 — CID 159915384

IUPACtrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OC3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncc[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3nnc(C)s3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C42H54ClN7O9S2.C42H54ClN7O9S.C42H56ClN5O10.C41H53ClN8O9S/c1-6-25-20-42(25,38(53)54)46-36(51)29-18-27(21-50(29)37(52)35(41(3,4)5)45-39(55)59-26-16-23-15-24(23)17-26)58-31-19-32(61-40-48-47-22(2)60-40)44-34-28(31)7-8-30(33(34)43)57-14-11-49-9-12-56-13-10-49;1-5-25-21-42(25,38(53)54)48-36(51)29-19-27(22-50(29)37(52)35(41(2,3)4)47-40(55)59-26-17-23-16-24(23)18-26)58-31-20-32(60-39-44-8-9-45-39)46-34-28(31)6-7-30(33(34)43)57-15-12-49-10-13-56-14-11-49;1-5-25-21-42(25,39(51)52)46-37(49)30-19-28(22-48(30)38(50)36(41(2,3)4)45-40(53)58-27-17-23-16-24(23)18-27)56-32-20-33(57-26-6-7-26)44-35-29(32)8-9-31(34(35)43)55-15-12-47-10-13-54-14-11-47;1-5-24-19-41(24,37(53)54)47-35(51)28-17-26(20-50(28)36(52)34(40(2,3)4)46-39(55)59-25-15-22-14-23(22)16-25)58-30-18-31(60-38-43-21-44-48-38)45-33-27(30)6-7-29(32(33)42)57-13-10-49-8-11-56-12-9-49/h7-8,19,23-27,29,35H,6,9-18,20-21H2,1-5H3,(H,45,55)(H,46,51)(H,53,54);6-9,20,23-27,29,35H,5,10-19,21-22H2,1-4H3,(H,44,45)(H,47,55)(H,48,51)(H,53,54);8-9,20,23-28,30,36H,5-7,10-19,21-22H2,1-4H3,(H,45,53)(H,46,49)(H,51,52);6-7,18,21-26,28,34H,5,8-17,19-20H2,1-4H3,(H,46,55)(H,47,51)(H,53,54)(H,43,44,48)/t2*23-,24+,25-,26?,27-,29+,35-,42-;23-,24+,25-,27?,28-,30+,36-,42-;22-,23+,24-,25?,26-,28+,34-,41-/m1111/s1
InChIKeyNXSFIOGAICRXTA-XUQCWENESA-N
MW3464.80 g/mol
LogP20.02
Rot. Bonds60

About trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 159915384) has the molecular formula C167H217Cl4N27O37S4 and a molecular weight of 3464.80 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID159915384
Molecular FormulaC167H217Cl4N27O37S4
Molecular Weight3464.80 g/mol
Exact Mass3460.36
IUPAC Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OC3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncc[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3nnc(C)s3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C42H54ClN7O9S2.C42H54ClN7O9S.C42H56ClN5O10.C41H53ClN8O9S/c1-6-25-20-42(25,38(53)54)46-36(51)29-18-27(21-50(29)37(52)35(41(3,4)5)45-39(55)59-26-16-23-15-24(23)17-26)58-31-19-32(61-40-48-47-22(2)60-40)44-34-28(31)7-8-30(33(34)43)57-14-11-49-9-12-56-13-10-49;1-5-25-21-42(25,38(53)54)48-36(51)29-19-27(22-50(29)37(52)35(41(2,3)4)47-40(55)59-26-17-23-16-24(23)18-26)58-31-20-32(60-39-44-8-9-45-39)46-34-28(31)6-7-30(33(34)43)57-15-12-49-10-13-56-14-11-49;1-5-25-21-42(25,39(51)52)46-37(49)30-19-28(22-48(30)38(50)36(41(2,3)4)45-40(53)58-27-17-23-16-24(23)18-27)56-32-20-33(57-26-6-7-26)44-35-29(32)8-9-31(34(35)43)55-15-12-47-10-13-54-14-11-47;1-5-24-19-41(24,37(53)54)47-35(51)28-17-26(20-50(28)36(52)34(40(2,3)4)46-39(55)59-25-15-22-14-23(22)16-25)58-30-18-31(60-38-43-21-44-48-38)45-33-27(30)6-7-29(32(33)42)57-13-10-49-8-11-56-12-9-49/h7-8,19,23-27,29,35H,6,9-18,20-21H2,1-5H3,(H,45,55)(H,46,51)(H,53,54);6-9,20,23-27,29,35H,5,10-19,21-22H2,1-4H3,(H,44,45)(H,47,55)(H,48,51)(H,53,54);8-9,20,23-28,30,36H,5-7,10-19,21-22H2,1-4H3,(H,45,53)(H,46,49)(H,51,52);6-7,18,21-26,28,34H,5,8-17,19-20H2,1-4H3,(H,46,55)(H,47,51)(H,53,54)(H,43,44,48)/t2*23-,24+,25-,26?,27-,29+,35-,42-;23-,24+,25-,27?,28-,30+,36-,42-;22-,23+,24-,25?,26-,28+,34-,41-/m1111/s1
InChIKeyNXSFIOGAICRXTA-XUQCWENESA-N
XLogP20.02
TPSA780.70 Ų
H-Bond Donors14
H-Bond Acceptors50
Rotatable Bonds60
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003464.80
LogP ≤ 520.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1050

Analyze trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 159915384) is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OC3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncc[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3nnc(C)s3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is NXSFIOGAICRXTA-XUQCWENESA-N. The full InChI is InChI=1S/C42H54ClN7O9S2.C42H54ClN7O9S.C42H56ClN5O10.C41H53ClN8O9S/c1-6-25-20-42(25,38(53)54)46-36(51)29-18-27(21-50(29)37(52)35(41(3,4)5)45-39(55)59-26-16-23-15-24(23)17-26)58-31-19-32(61-40-48-47-22(2)60-40)44-34-28(31)7-8-30(33(34)43)57-14-11-49-9-12-56-13-10-49;1-5-25-21-42(25,38(53)54)48-36(51)29-19-27(22-50(29)37(52)35(41(2,3)4)47-40(55)59-26-17-23-16-24(23)18-26)58-31-20-32(60-39-44-8-9-45-39)46-34-28(31)6-7-30(33(34)43)57-15-12-49-10-13-56-14-11-49;1-5-25-21-42(25,39(51)52)46-37(49)30-19-28(22-48(30)38(50)36(41(2,3)4)45-40(53)58-27-17-23-16-24(23)18-27)56-32-20-33(57-26-6-7-26)44-35-29(32)8-9-31(34(35)43)55-15-12-47-10-13-54-14-11-47;1-5-24-19-41(24,37(53)54)47-35(51)28-17-26(20-50(28)36(52)34(40(2,3)4)46-39(55)59-25-15-22-14-23(22)16-25)58-30-18-31(60-38-43-21-44-48-38)45-33-27(30)6-7-29(32(33)42)57-13-10-49-8-11-56-12-9-49/h7-8,19,23-27,29,35H,6,9-18,20-21H2,1-5H3,(H,45,55)(H,46,51)(H,53,54);6-9,20,23-27,29,35H,5,10-19,21-22H2,1-4H3,(H,44,45)(H,47,55)(H,48,51)(H,53,54);8-9,20,23-28,30,36H,5-7,10-19,21-22H2,1-4H3,(H,45,53)(H,46,49)(H,51,52);6-7,18,21-26,28,34H,5,8-17,19-20H2,1-4H3,(H,46,55)(H,47,51)(H,53,54)(H,43,44,48)/t2*23-,24+,25-,26?,27-,29+,35-,42-;23-,24+,25-,27?,28-,30+,36-,42-;22-,23+,24-,25?,26-,28+,34-,41-/m1111/s1.
What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 3464.80 g/mol, XLogP of 20.02, 60 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyloxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-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-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159915384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).