3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate

C231H220Cl5F51N22O23 — CID 158067790

IUPAC3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate
SMILESC.C.C.CC(=O)CCCCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.CC(=O)CCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.CC(F)(F)c1cc(C(N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cn2)C(F)(F)F)ccc1F.CC(F)(F)c1cc(C(N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cn2)C(F)(F)F)ccc1F.CCOC(=O)CCCCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.COC(=O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1.O=C(O)CCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C37H32ClF9N2O5.C35H38ClF5N4O4.C33H34ClF5N4O4.C32H32ClF5N4O5.C31H30ClF5N4O5.2C30H21F11N2.3CH4/c1-2-52-32(50)6-4-3-5-15-53-27-11-7-22(8-12-27)20-35(31-14-10-25(38)21-48-31,24-17-26(39)19-28(18-24)54-37(46,47)34(41)42)49-33(51)23-9-13-30(40)29(16-23)36(43,44)45;1-22(46)9-4-3-7-16-42-31(47)28-12-8-13-29(28)44-33(48)45-34(20-23-10-5-2-6-11-23,30-15-14-25(36)21-43-30)24-17-26(37)19-27(18-24)49-35(40,41)32(38)39;1-20(44)7-6-14-40-29(45)26-10-5-11-27(26)42-31(46)43-32(18-21-8-3-2-4-9-21,28-13-12-23(34)19-41-28)22-15-24(35)17-25(16-22)47-33(38,39)30(36)37;1-46-27(43)11-12-39-28(44)20-7-9-24(13-20)41-30(45)42-31(17-19-5-3-2-4-6-19,26-10-8-22(33)18-40-26)21-14-23(34)16-25(15-21)47-32(37,38)29(35)36;32-20-9-10-25(39-17-20)30(16-18-5-2-1-3-6-18,19-13-21(33)15-22(14-19)46-31(36,37)28(34)35)41-29(45)40-24-8-4-7-23(24)27(44)38-12-11-26(42)43;2*1-27(34,35)23-11-18(7-9-24(23)33)26(30(39,40)41)43-28(15-17-5-3-2-4-6-17,25-10-8-21(31)16-42-25)19-12-20(29(36,37)38)14-22(32)13-19;;;/h7-14,16-19,21,34H,2-6,15,20H2,1H3,(H,49,51);2,5-6,10-11,14-15,17-19,21,28-29,32H,3-4,7-9,12-13,16,20H2,1H3,(H,42,47)(H2,44,45,48);2-4,8-9,12-13,15-17,19,26-27,30H,5-7,10-11,14,18H2,1H3,(H,40,45)(H2,42,43,46);2-6,8,10,14-16,18,20,24,29H,7,9,11-13,17H2,1H3,(H,39,44)(H2,41,42,45);1-3,5-6,9-10,13-15,17,23-24,28H,4,7-8,11-12,16H2,(H,38,44)(H,42,43)(H2,40,41,45);2*2-14,16,26,43H,15H2,1H3;3*1H4/t35-;28-,29+,34-;26-,27+,32-;20-,24+,31-;23-,24+,30-;2*26?,28-;;;/m0000000.../s1
InChIKeyFLLHLMCCFNOVPK-OAKMYQIGSA-N
MW4818.60 g/mol
LogP54.89
Rot. Bonds89

About 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate

3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate (PubChem CID 158067790) has the molecular formula C231H220Cl5F51N22O23 and a molecular weight of 4818.60 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Name3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate
PubChem CID158067790
Molecular FormulaC231H220Cl5F51N22O23
Molecular Weight4818.60 g/mol
Exact Mass4813.43
IUPAC Name3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate
SMILESC.C.C.CC(=O)CCCCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.CC(=O)CCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.CC(F)(F)c1cc(C(N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cn2)C(F)(F)F)ccc1F.CC(F)(F)c1cc(C(N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cn2)C(F)(F)F)ccc1F.CCOC(=O)CCCCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.COC(=O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1.O=C(O)CCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C37H32ClF9N2O5.C35H38ClF5N4O4.C33H34ClF5N4O4.C32H32ClF5N4O5.C31H30ClF5N4O5.2C30H21F11N2.3CH4/c1-2-52-32(50)6-4-3-5-15-53-27-11-7-22(8-12-27)20-35(31-14-10-25(38)21-48-31,24-17-26(39)19-28(18-24)54-37(46,47)34(41)42)49-33(51)23-9-13-30(40)29(16-23)36(43,44)45;1-22(46)9-4-3-7-16-42-31(47)28-12-8-13-29(28)44-33(48)45-34(20-23-10-5-2-6-11-23,30-15-14-25(36)21-43-30)24-17-26(37)19-27(18-24)49-35(40,41)32(38)39;1-20(44)7-6-14-40-29(45)26-10-5-11-27(26)42-31(46)43-32(18-21-8-3-2-4-9-21,28-13-12-23(34)19-41-28)22-15-24(35)17-25(16-22)47-33(38,39)30(36)37;1-46-27(43)11-12-39-28(44)20-7-9-24(13-20)41-30(45)42-31(17-19-5-3-2-4-6-19,26-10-8-22(33)18-40-26)21-14-23(34)16-25(15-21)47-32(37,38)29(35)36;32-20-9-10-25(39-17-20)30(16-18-5-2-1-3-6-18,19-13-21(33)15-22(14-19)46-31(36,37)28(34)35)41-29(45)40-24-8-4-7-23(24)27(44)38-12-11-26(42)43;2*1-27(34,35)23-11-18(7-9-24(23)33)26(30(39,40)41)43-28(15-17-5-3-2-4-6-17,25-10-8-21(31)16-42-25)19-12-20(29(36,37)38)14-22(32)13-19;;;/h7-14,16-19,21,34H,2-6,15,20H2,1H3,(H,49,51);2,5-6,10-11,14-15,17-19,21,28-29,32H,3-4,7-9,12-13,16,20H2,1H3,(H,42,47)(H2,44,45,48);2-4,8-9,12-13,15-17,19,26-27,30H,5-7,10-11,14,18H2,1H3,(H,40,45)(H2,42,43,46);2-6,8,10,14-16,18,20,24,29H,7,9,11-13,17H2,1H3,(H,39,44)(H2,41,42,45);1-3,5-6,9-10,13-15,17,23-24,28H,4,7-8,11-12,16H2,(H,38,44)(H,42,43)(H2,40,41,45);2*2-14,16,26,43H,15H2,1H3;3*1H4/t35-;28-,29+,34-;26-,27+,32-;20-,24+,31-;23-,24+,30-;2*26?,28-;;;/m0000000.../s1
InChIKeyFLLHLMCCFNOVPK-OAKMYQIGSA-N
XLogP54.89
TPSA603.73 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds89
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004818.60
LogP ≤ 554.89
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Analyze 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate (CID 158067790) is 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate is C.C.C.CC(=O)CCCCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.CC(=O)CCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.CC(F)(F)c1cc(C(N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cn2)C(F)(F)F)ccc1F.CC(F)(F)c1cc(C(N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cn2)C(F)(F)F)ccc1F.CCOC(=O)CCCCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.COC(=O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1.O=C(O)CCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is FLLHLMCCFNOVPK-OAKMYQIGSA-N. The full InChI is InChI=1S/C37H32ClF9N2O5.C35H38ClF5N4O4.C33H34ClF5N4O4.C32H32ClF5N4O5.C31H30ClF5N4O5.2C30H21F11N2.3CH4/c1-2-52-32(50)6-4-3-5-15-53-27-11-7-22(8-12-27)20-35(31-14-10-25(38)21-48-31,24-17-26(39)19-28(18-24)54-37(46,47)34(41)42)49-33(51)23-9-13-30(40)29(16-23)36(43,44)45;1-22(46)9-4-3-7-16-42-31(47)28-12-8-13-29(28)44-33(48)45-34(20-23-10-5-2-6-11-23,30-15-14-25(36)21-43-30)24-17-26(37)19-27(18-24)49-35(40,41)32(38)39;1-20(44)7-6-14-40-29(45)26-10-5-11-27(26)42-31(46)43-32(18-21-8-3-2-4-9-21,28-13-12-23(34)19-41-28)22-15-24(35)17-25(16-22)47-33(38,39)30(36)37;1-46-27(43)11-12-39-28(44)20-7-9-24(13-20)41-30(45)42-31(17-19-5-3-2-4-6-19,26-10-8-22(33)18-40-26)21-14-23(34)16-25(15-21)47-32(37,38)29(35)36;32-20-9-10-25(39-17-20)30(16-18-5-2-1-3-6-18,19-13-21(33)15-22(14-19)46-31(36,37)28(34)35)41-29(45)40-24-8-4-7-23(24)27(44)38-12-11-26(42)43;2*1-27(34,35)23-11-18(7-9-24(23)33)26(30(39,40)41)43-28(15-17-5-3-2-4-6-17,25-10-8-21(31)16-42-25)19-12-20(29(36,37)38)14-22(32)13-19;;;/h7-14,16-19,21,34H,2-6,15,20H2,1H3,(H,49,51);2,5-6,10-11,14-15,17-19,21,28-29,32H,3-4,7-9,12-13,16,20H2,1H3,(H,42,47)(H2,44,45,48);2-4,8-9,12-13,15-17,19,26-27,30H,5-7,10-11,14,18H2,1H3,(H,40,45)(H2,42,43,46);2-6,8,10,14-16,18,20,24,29H,7,9,11-13,17H2,1H3,(H,39,44)(H2,41,42,45);1-3,5-6,9-10,13-15,17,23-24,28H,4,7-8,11-12,16H2,(H,38,44)(H,42,43)(H2,40,41,45);2*2-14,16,26,43H,15H2,1H3;3*1H4/t35-;28-,29+,34-;26-,27+,32-;20-,24+,31-;23-,24+,30-;2*26?,28-;;;/m0000000.../s1.
What are the key properties of 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate?
3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 4818.60 g/mol, XLogP of 54.89, 89 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoic acid;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxopentyl)cyclopentane-1-carboxamide;bis(1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2,2,2-trifluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanamine);ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate;methane;methyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 158067790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).