(1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

C144H174F3N13O32S4 — CID 157290480

IUPAC(1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
SMILESC=CC1C[C@@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)CC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC)CC(=O)OCCC/C=C\c1ccc3cccc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N5O8S.C37H44N2O8S.C36H43N3O8S.C34H38F3N3O8S/c1-2-26-21-37(26,35(45)41-51(47,48)28-14-15-28)40-32(43)30-20-27-22-42(30)34(44)31(25-10-6-3-7-11-25)39-36(46)49-18-8-4-5-9-23-12-13-24-16-17-38-33(50-27)29(24)19-23;1-3-9-26-19-34(41)46-17-7-5-6-10-24-13-14-25-11-8-12-33(30(25)18-24)47-28-20-31(39(23-28)35(26)42)32(40)22-37(21-27(37)4-2)36(43)38-48(44,45)29-15-16-29;1-5-24-19-36(24,34(43)38-48(44,45)26-11-12-26)20-30(40)29-17-25-21-39(29)33(42)28(35(2,3)4)18-31(41)46-15-7-6-8-22-9-10-23-13-14-37-32(47-25)27(23)16-22;1-2-22-17-33(22,32(44)39-49(45,46)24-9-10-24)18-28(41)27-15-23-19-40(27)31(43)26(34(35,36)37)16-29(42)47-13-5-3-4-6-20-7-8-21-11-12-38-30(48-23)25(21)14-20/h12-13,16-17,19,25-28,30-31H,2-11,14-15,18,20-22H2,1H3,(H,39,46)(H,40,43)(H,41,45);4,6,8,10-14,18,26-29,31H,2-3,5,7,9,15-17,19-23H2,1H3,(H,38,43);5-6,8-10,13-14,16,24-26,28-29H,1,7,11-12,15,17-21H2,2-4H3,(H,38,43);2,7-8,11-12,14,22-24,26-27H,1,3-6,9-10,13,15-19H2,(H,39,44)/b;10-6-;8-6+;/t26-,27-,30+,31+,37-;26-,27-,28-,31+,37-;24-,25-,28-,29+,36-;22?,23-,26?,27+,33+/m1111/s1
InChIKeyBASYYSJADGNSOA-DFURTCJQSA-N
MW2784.30 g/mol
LogP17.52
Rot. Bonds30

About (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 157290480) has the molecular formula C144H174F3N13O32S4 and a molecular weight of 2784.30 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
PubChem CID157290480
Molecular FormulaC144H174F3N13O32S4
Molecular Weight2784.30 g/mol
Exact Mass2782.12
IUPAC Name(1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
SMILESC=CC1C[C@@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)CC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC)CC(=O)OCCC/C=C\c1ccc3cccc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N5O8S.C37H44N2O8S.C36H43N3O8S.C34H38F3N3O8S/c1-2-26-21-37(26,35(45)41-51(47,48)28-14-15-28)40-32(43)30-20-27-22-42(30)34(44)31(25-10-6-3-7-11-25)39-36(46)49-18-8-4-5-9-23-12-13-24-16-17-38-33(50-27)29(24)19-23;1-3-9-26-19-34(41)46-17-7-5-6-10-24-13-14-25-11-8-12-33(30(25)18-24)47-28-20-31(39(23-28)35(26)42)32(40)22-37(21-27(37)4-2)36(43)38-48(44,45)29-15-16-29;1-5-24-19-36(24,34(43)38-48(44,45)26-11-12-26)20-30(40)29-17-25-21-39(29)33(42)28(35(2,3)4)18-31(41)46-15-7-6-8-22-9-10-23-13-14-37-32(47-25)27(23)16-22;1-2-22-17-33(22,32(44)39-49(45,46)24-9-10-24)18-28(41)27-15-23-19-40(27)31(43)26(34(35,36)37)16-29(42)47-13-5-3-4-6-20-7-8-21-11-12-38-30(48-23)25(21)14-20/h12-13,16-17,19,25-28,30-31H,2-11,14-15,18,20-22H2,1H3,(H,39,46)(H,40,43)(H,41,45);4,6,8,10-14,18,26-29,31H,2-3,5,7,9,15-17,19-23H2,1H3,(H,38,43);5-6,8-10,13-14,16,24-26,28-29H,1,7,11-12,15,17-21H2,2-4H3,(H,38,43);2,7-8,11-12,14,22-24,26-27H,1,3-6,9-10,13,15-19H2,(H,39,44)/b;10-6-;8-6+;/t26-,27-,30+,31+,37-;26-,27-,28-,31+,37-;24-,25-,28-,29+,36-;22?,23-,26?,27+,33+/m1111/s1
InChIKeyBASYYSJADGNSOA-DFURTCJQSA-N
XLogP17.52
TPSA607.33 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.30
LogP ≤ 517.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
The IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 157290480) is (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
The canonical SMILES for (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=CC1C[C@@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)CC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC)CC(=O)OCCC/C=C\c1ccc3cccc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
The InChIKey is BASYYSJADGNSOA-DFURTCJQSA-N. The full InChI is InChI=1S/C37H49N5O8S.C37H44N2O8S.C36H43N3O8S.C34H38F3N3O8S/c1-2-26-21-37(26,35(45)41-51(47,48)28-14-15-28)40-32(43)30-20-27-22-42(30)34(44)31(25-10-6-3-7-11-25)39-36(46)49-18-8-4-5-9-23-12-13-24-16-17-38-33(50-27)29(24)19-23;1-3-9-26-19-34(41)46-17-7-5-6-10-24-13-14-25-11-8-12-33(30(25)18-24)47-28-20-31(39(23-28)35(26)42)32(40)22-37(21-27(37)4-2)36(43)38-48(44,45)29-15-16-29;1-5-24-19-36(24,34(43)38-48(44,45)26-11-12-26)20-30(40)29-17-25-21-39(29)33(42)28(35(2,3)4)18-31(41)46-15-7-6-8-22-9-10-23-13-14-37-32(47-25)27(23)16-22;1-2-22-17-33(22,32(44)39-49(45,46)24-9-10-24)18-28(41)27-15-23-19-40(27)31(43)26(34(35,36)37)16-29(42)47-13-5-3-4-6-20-7-8-21-11-12-38-30(48-23)25(21)14-20/h12-13,16-17,19,25-28,30-31H,2-11,14-15,18,20-22H2,1H3,(H,39,46)(H,40,43)(H,41,45);4,6,8,10-14,18,26-29,31H,2-3,5,7,9,15-17,19-23H2,1H3,(H,38,43);5-6,8-10,13-14,16,24-26,28-29H,1,7,11-12,15,17-21H2,2-4H3,(H,38,43);2,7-8,11-12,14,22-24,26-27H,1,3-6,9-10,13,15-19H2,(H,39,44)/b;10-6-;8-6+;/t26-,27-,30+,31+,37-;26-,27-,28-,31+,37-;24-,25-,28-,29+,36-;22?,23-,26?,27+,33+/m1111/s1.
What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?
(1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 2784.30 g/mol, XLogP of 17.52, 30 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[2-[(3R,5S,8S,14E)-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,22-diazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S,8R,15E)-7,10-dioxo-8-propyl-2,11-dioxa-6-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide;(1S)-N-cyclopropylsulfonyl-1-[2-[(3R,5S)-7,10-dioxo-8-(trifluoromethyl)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 157290480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).