(1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C124H150N22O18 — CID 167627106

IUPAC(1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5nnc(C)o5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(C5CC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C32H38N6O5.C32H38N6O4.C30H36N6O5.C30H38N4O4/c1-19-14-34-31(35-15-19)43-22-10-21-8-6-4-5-7-9-27(40)36-18-32-12-25(30(42)33-3)38(26(32)13-32)28(41)17-37-16-24(20(2)39)23(11-22)29(21)37;1-19(39)25-16-37-17-29(41)38-26(31(42)33-3)12-32(13-27(32)38)18-36-28(40)9-7-5-4-6-8-21-10-22(11-24(25)30(21)37)23-14-34-20(2)35-15-23;1-17(37)22-14-35-15-26(39)36-23(28(40)31-3)12-30(13-24(30)36)16-32-25(38)9-7-5-4-6-8-19-10-20(11-21(22)27(19)35)29-34-33-18(2)41-29;1-18(35)23-15-33-16-27(37)34-24(29(38)31-2)13-30(14-25(30)34)17-32-26(36)8-6-4-3-5-7-20-11-21(19-9-10-19)12-22(23)28(20)33/h10-11,14-16,25-26H,4-9,12-13,17-18H2,1-3H3,(H,33,42)(H,36,40);10-11,14-16,26-27H,4-9,12-13,17-18H2,1-3H3,(H,33,42)(H,36,40);10-11,14,23-24H,4-9,12-13,15-16H2,1-3H3,(H,31,40)(H,32,38);11-12,15,19,24-25H,3-10,13-14,16-17H2,1-2H3,(H,31,38)(H,32,36)/t25-,26+,32-;26-,27+,32-;23-,24+,30-;24-,25+,30-/m0000/s1
InChIKeyNGOFSAZETUAREH-SZTRAWNPSA-N
MW2236.70 g/mol
LogP13.18
Rot. Bonds13

About (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 167627106) has the molecular formula C124H150N22O18 and a molecular weight of 2236.70 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID167627106
Molecular FormulaC124H150N22O18
Molecular Weight2236.70 g/mol
Exact Mass2235.15
IUPAC Name(1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5nnc(C)o5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(C5CC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C32H38N6O5.C32H38N6O4.C30H36N6O5.C30H38N4O4/c1-19-14-34-31(35-15-19)43-22-10-21-8-6-4-5-7-9-27(40)36-18-32-12-25(30(42)33-3)38(26(32)13-32)28(41)17-37-16-24(20(2)39)23(11-22)29(21)37;1-19(39)25-16-37-17-29(41)38-26(31(42)33-3)12-32(13-27(32)38)18-36-28(40)9-7-5-4-6-8-21-10-22(11-24(25)30(21)37)23-14-34-20(2)35-15-23;1-17(37)22-14-35-15-26(39)36-23(28(40)31-3)12-30(13-24(30)36)16-32-25(38)9-7-5-4-6-8-19-10-20(11-21(22)27(19)35)29-34-33-18(2)41-29;1-18(35)23-15-33-16-27(37)34-24(29(38)31-2)13-30(14-25(30)34)17-32-26(36)8-6-4-3-5-7-20-11-21(19-9-10-19)12-22(23)28(20)33/h10-11,14-16,25-26H,4-9,12-13,17-18H2,1-3H3,(H,33,42)(H,36,40);10-11,14-16,26-27H,4-9,12-13,17-18H2,1-3H3,(H,33,42)(H,36,40);10-11,14,23-24H,4-9,12-13,15-16H2,1-3H3,(H,31,40)(H,32,38);11-12,15,19,24-25H,3-10,13-14,16-17H2,1-2H3,(H,31,38)(H,32,36)/t25-,26+,32-;26-,27+,32-;23-,24+,30-;24-,25+,30-/m0000/s1
InChIKeyNGOFSAZETUAREH-SZTRAWNPSA-N
XLogP13.18
TPSA501.75 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds13
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.70
LogP ≤ 513.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Related Compounds

(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 167649619
(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167588863
(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167694434
(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 153306714
(1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 166041240
(1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 147604118
(1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 153271255
(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 156566514
(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
CID 153306546
(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167616082
(1R,22R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 153306923
(1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 153306645

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 167627106) is (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5nnc(C)o5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(C5CC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is NGOFSAZETUAREH-SZTRAWNPSA-N. The full InChI is InChI=1S/C32H38N6O5.C32H38N6O4.C30H36N6O5.C30H38N4O4/c1-19-14-34-31(35-15-19)43-22-10-21-8-6-4-5-7-9-27(40)36-18-32-12-25(30(42)33-3)38(26(32)13-32)28(41)17-37-16-24(20(2)39)23(11-22)29(21)37;1-19(39)25-16-37-17-29(41)38-26(31(42)33-3)12-32(13-27(32)38)18-36-28(40)9-7-5-4-6-8-21-10-22(11-24(25)30(21)37)23-14-34-20(2)35-15-23;1-17(37)22-14-35-15-26(39)36-23(28(40)31-3)12-30(13-24(30)36)16-32-25(38)9-7-5-4-6-8-19-10-20(11-21(22)27(19)35)29-34-33-18(2)41-29;1-18(35)23-15-33-16-27(37)34-24(29(38)31-2)13-30(14-25(30)34)17-32-26(36)8-6-4-3-5-7-20-11-21(19-9-10-19)12-22(23)28(20)33/h10-11,14-16,25-26H,4-9,12-13,17-18H2,1-3H3,(H,33,42)(H,36,40);10-11,14-16,26-27H,4-9,12-13,17-18H2,1-3H3,(H,33,42)(H,36,40);10-11,14,23-24H,4-9,12-13,15-16H2,1-3H3,(H,31,40)(H,32,38);11-12,15,19,24-25H,3-10,13-14,16-17H2,1-2H3,(H,31,38)(H,32,36)/t25-,26+,32-;26-,27+,32-;23-,24+,30-;24-,25+,30-/m0000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 2236.70 g/mol, XLogP of 13.18, 13 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 167627106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).