bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)

C162H200Cl4F4N24O32S4 — CID 159423819

IUPACbis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.CCC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.CCC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O
InChIInChI=1S/2C41H51ClN6O8S.2C40H49ClF2N6O8S/c2*1-8-23-17-41(23,37(51)52)47-35(49)28-15-24(18-48(28)36(50)34(40(4,5)6)46-39(53)56-30-14-21-9-10-22(30)13-21)55-31-16-26(27-19-57-38(45-27)43-20(2)3)44-33-25(31)11-12-29(54-7)32(33)42;2*1-8-19-15-39(19,35(52)53)48-33(50)27-13-21(16-49(27)34(51)32(38(4,5)6)47-37(54)57-20-11-23-24(12-20)40(23,42)43)56-29-14-25(26-17-58-36(46-26)44-18(2)3)45-31-22(29)9-10-28(55-7)30(31)41/h2*8,11-12,16,19-24,28,30,34H,1,9-10,13-15,17-18H2,2-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52);2*9-10,14,17-21,23-24,27,32H,8,11-13,15-16H2,1-7H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/t2*21?,22?,23?,24?,28-,30?,34+,41+;2*19?,20?,21?,23-,24+,27-,32+,39+/m0000/s1
InChIKeyLQBYYXNXJSHATE-UVHQRLTFSA-N
MW3341.59 g/mol
LogP26.81
Rot. Bonds52

About bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)

bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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) (PubChem CID 159423819) has the molecular formula C162H200Cl4F4N24O32S4 and a molecular weight of 3341.59 g/mol. Its IUPAC name is bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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).

Molecular Properties

Compound Namebis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)
PubChem CID159423819
Molecular FormulaC162H200Cl4F4N24O32S4
Molecular Weight3341.59 g/mol
Exact Mass3337.23
IUPAC Namebis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.CCC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.CCC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O
InChIInChI=1S/2C41H51ClN6O8S.2C40H49ClF2N6O8S/c2*1-8-23-17-41(23,37(51)52)47-35(49)28-15-24(18-48(28)36(50)34(40(4,5)6)46-39(53)56-30-14-21-9-10-22(30)13-21)55-31-16-26(27-19-57-38(45-27)43-20(2)3)44-33-25(31)11-12-29(54-7)32(33)42;2*1-8-19-15-39(19,35(52)53)48-33(50)27-13-21(16-49(27)34(51)32(38(4,5)6)47-37(54)57-20-11-23-24(12-20)40(23,42)43)56-29-14-25(26-17-58-36(46-26)44-18(2)3)45-31-22(29)9-10-28(55-7)30(31)41/h2*8,11-12,16,19-24,28,30,34H,1,9-10,13-15,17-18H2,2-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52);2*9-10,14,17-21,23-24,27,32H,8,11-13,15-16H2,1-7H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/t2*21?,22?,23?,24?,28-,30?,34+,41+;2*19?,20?,21?,23-,24+,27-,32+,39+/m0000/s1
InChIKeyLQBYYXNXJSHATE-UVHQRLTFSA-N
XLogP26.81
TPSA725.24 Ų
H-Bond Donors16
H-Bond Acceptors44
Rotatable Bonds52
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003341.59
LogP ≤ 526.81
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1044

Analyze bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)?
The IUPAC name of bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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 159423819) is bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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).
What is the SMILES notation for bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)?
The canonical SMILES for bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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) is C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.CCC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.CCC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.
What is the InChIKey of bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)?
The InChIKey is LQBYYXNXJSHATE-UVHQRLTFSA-N. The full InChI is InChI=1S/2C41H51ClN6O8S.2C40H49ClF2N6O8S/c2*1-8-23-17-41(23,37(51)52)47-35(49)28-15-24(18-48(28)36(50)34(40(4,5)6)46-39(53)56-30-14-21-9-10-22(30)13-21)55-31-16-26(27-19-57-38(45-27)43-20(2)3)44-33-25(31)11-12-29(54-7)32(33)42;2*1-8-19-15-39(19,35(52)53)48-33(50)27-13-21(16-49(27)34(51)32(38(4,5)6)47-37(54)57-20-11-23-24(12-20)40(23,42)43)56-29-14-25(26-17-58-36(46-26)44-18(2)3)45-31-22(29)9-10-28(55-7)30(31)41/h2*8,11-12,16,19-24,28,30,34H,1,9-10,13-15,17-18H2,2-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52);2*9-10,14,17-21,23-24,27,32H,8,11-13,15-16H2,1-7H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/t2*21?,22?,23?,24?,28-,30?,34+,41+;2*19?,20?,21?,23-,24+,27-,32+,39+/m0000/s1.
What are the key properties of bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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)?
bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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) has a molecular weight of 3341.59 g/mol, XLogP of 26.81, 52 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R)-1-[[(2S)-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);bis((1R)-1-[[(2S)-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) is sourced from PubChem (CID 159423819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).