(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C167H177Br5N30O27 — CID 158688385

IUPAC(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)C(=O)NCC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NC(=O)OC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)OC(=O)NC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)-c1cnc(nc1)OCCCCC/C=C/COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)Nc1cnc(nc1)COCCC/C=C/COC3
InChIInChI=1S/C37H40BrN7O5.C36H39BrN8O5.C32H34BrN5O5.2C31H32BrN5O6/c1-22-10-11-30(38)41-34(22)42-35(48)28-16-37(3)17-29(37)45(28)31(47)20-44-33-25-14-24(15-27(33)32(43-44)23(2)46)26-18-39-36(40-19-26)50-13-9-7-5-4-6-8-12-49-21-25;1-21-8-9-29(37)41-34(21)42-35(48)27-14-36(3)15-28(36)45(27)31(47)18-44-33-23-12-24(13-26(33)32(43-44)22(2)46)40-25-16-38-30(39-17-25)20-50-11-7-5-4-6-10-49-19-23;1-18-7-8-27(33)35-23(18)13-25(40)24-14-32(3)15-26(32)38(24)28(41)16-37-30-21-11-20(12-22(30)29(36-37)19(2)39)31(42)34-9-5-4-6-10-43-17-21;1-17-6-7-26(32)34-22(17)12-24(39)23-13-31(3)14-25(31)37(23)27(40)15-36-29-19-10-20(11-21(29)28(35-36)18(2)38)33-30(41)43-9-5-4-8-42-16-19;1-17-6-7-26(32)34-22(17)12-24(39)23-13-31(3)14-25(31)37(23)27(40)15-36-29-19-10-20(11-21(29)28(35-36)18(2)38)43-30(41)33-8-4-5-9-42-16-19/h6,8,10-11,14-15,18-19,28-29H,4-5,7,9,12-13,16-17,20-21H2,1-3H3,(H,41,42,48);4,6,8-9,12-13,16-17,27-28,40H,5,7,10-11,14-15,18-20H2,1-3H3,(H,41,42,48);4,6-8,11-12,24,26H,5,9-10,13-17H2,1-3H3,(H,34,42);2*4-7,10-11,23,25H,8-9,12-16H2,1-3H3,(H,33,41)/b8-6+;6-4+;6-4-;2*5-4-/t28-,29+,37-;27-,28+,36-;24-,26+,32-;2*23-,25+,31-/m00000/s1
InChIKeyIGALKXNKGGQIKN-JHOMDQEASA-N
MW3435.96 g/mol
LogP24.55
Rot. Bonds28

About (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158688385) has the molecular formula C167H177Br5N30O27 and a molecular weight of 3435.96 g/mol. Its IUPAC name is (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID158688385
Molecular FormulaC167H177Br5N30O27
Molecular Weight3435.96 g/mol
Exact Mass3428.93
IUPAC Name(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)C(=O)NCC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NC(=O)OC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)OC(=O)NC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)-c1cnc(nc1)OCCCCC/C=C/COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)Nc1cnc(nc1)COCCC/C=C/COC3
InChIInChI=1S/C37H40BrN7O5.C36H39BrN8O5.C32H34BrN5O5.2C31H32BrN5O6/c1-22-10-11-30(38)41-34(22)42-35(48)28-16-37(3)17-29(37)45(28)31(47)20-44-33-25-14-24(15-27(33)32(43-44)23(2)46)26-18-39-36(40-19-26)50-13-9-7-5-4-6-8-12-49-21-25;1-21-8-9-29(37)41-34(21)42-35(48)27-14-36(3)15-28(36)45(27)31(47)18-44-33-23-12-24(13-26(33)32(43-44)22(2)46)40-25-16-38-30(39-17-25)20-50-11-7-5-4-6-10-49-19-23;1-18-7-8-27(33)35-23(18)13-25(40)24-14-32(3)15-26(32)38(24)28(41)16-37-30-21-11-20(12-22(30)29(36-37)19(2)39)31(42)34-9-5-4-6-10-43-17-21;1-17-6-7-26(32)34-22(17)12-24(39)23-13-31(3)14-25(31)37(23)27(40)15-36-29-19-10-20(11-21(29)28(35-36)18(2)38)33-30(41)43-9-5-4-8-42-16-19;1-17-6-7-26(32)34-22(17)12-24(39)23-13-31(3)14-25(31)37(23)27(40)15-36-29-19-10-20(11-21(29)28(35-36)18(2)38)43-30(41)33-8-4-5-9-42-16-19/h6,8,10-11,14-15,18-19,28-29H,4-5,7,9,12-13,16-17,20-21H2,1-3H3,(H,41,42,48);4,6,8-9,12-13,16-17,27-28,40H,5,7,10-11,14-15,18-20H2,1-3H3,(H,41,42,48);4,6-8,11-12,24,26H,5,9-10,13-17H2,1-3H3,(H,34,42);2*4-7,10-11,23,25H,8-9,12-16H2,1-3H3,(H,33,41)/b8-6+;6-4+;6-4-;2*5-4-/t28-,29+,37-;27-,28+,36-;24-,26+,32-;2*23-,25+,31-/m00000/s1
InChIKeyIGALKXNKGGQIKN-JHOMDQEASA-N
XLogP24.55
TPSA683.82 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds28
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003435.96
LogP ≤ 524.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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What is the IUPAC name of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158688385) is (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)C(=O)NCC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NC(=O)OC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)OC(=O)NC/C=C\COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)-c1cnc(nc1)OCCCCC/C=C/COC3.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)Nc1cnc(nc1)COCCC/C=C/COC3.
What is the InChIKey of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IGALKXNKGGQIKN-JHOMDQEASA-N. The full InChI is InChI=1S/C37H40BrN7O5.C36H39BrN8O5.C32H34BrN5O5.2C31H32BrN5O6/c1-22-10-11-30(38)41-34(22)42-35(48)28-16-37(3)17-29(37)45(28)31(47)20-44-33-25-14-24(15-27(33)32(43-44)23(2)46)26-18-39-36(40-19-26)50-13-9-7-5-4-6-8-12-49-21-25;1-21-8-9-29(37)41-34(21)42-35(48)27-14-36(3)15-28(36)45(27)31(47)18-44-33-23-12-24(13-26(33)32(43-44)22(2)46)40-25-16-38-30(39-17-25)20-50-11-7-5-4-6-10-49-19-23;1-18-7-8-27(33)35-23(18)13-25(40)24-14-32(3)15-26(32)38(24)28(41)16-37-30-21-11-20(12-22(30)29(36-37)19(2)39)31(42)34-9-5-4-6-10-43-17-21;1-17-6-7-26(32)34-22(17)12-24(39)23-13-31(3)14-25(31)37(23)27(40)15-36-29-19-10-20(11-21(29)28(35-36)18(2)38)33-30(41)43-9-5-4-8-42-16-19;1-17-6-7-26(32)34-22(17)12-24(39)23-13-31(3)14-25(31)37(23)27(40)15-36-29-19-10-20(11-21(29)28(35-36)18(2)38)43-30(41)33-8-4-5-9-42-16-19/h6,8,10-11,14-15,18-19,28-29H,4-5,7,9,12-13,16-17,20-21H2,1-3H3,(H,41,42,48);4,6,8-9,12-13,16-17,27-28,40H,5,7,10-11,14-15,18-20H2,1-3H3,(H,41,42,48);4,6-8,11-12,24,26H,5,9-10,13-17H2,1-3H3,(H,34,42);2*4-7,10-11,23,25H,8-9,12-16H2,1-3H3,(H,33,41)/b8-6+;6-4+;6-4-;2*5-4-/t28-,29+,37-;27-,28+,36-;24-,26+,32-;2*23-,25+,31-/m00000/s1.
What are the key properties of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 3435.96 g/mol, XLogP of 24.55, 28 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[(13E)-5-acetyl-11,20-dioxa-6,7,22,25-tetrazatetracyclo[19.2.2.12,9.04,8]hexacosa-1(23),2(26),3,5,8,13,21,24-octaen-7-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158688385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).