(7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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

C150H163BrCl2F3N29O16 — CID 158301365

IUPAC(7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CC=CCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCCC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(Br)ccc1C)C3
InChIInChI=1S/C38H44BrN7O4.C38H41F3N8O4.C37H40ClN7O4.C37H38ClN7O4/c1-23-12-13-33(39)42-36(23)43-37(49)30-18-38-14-10-8-6-4-5-7-9-11-15-50-31-17-29-28(16-27(31)26-20-40-25(3)41-21-26)35(24(2)47)44-45(29)22-34(48)46(30)32(38)19-38;1-21-11-12-29(38(39,40)41)44-35(21)45-36(53)28-15-37-16-30(37)49(28)32(52)19-48-34-24(9-7-5-6-8-10-31(51)47(4)20-37)13-25(26-17-42-23(3)43-18-26)14-27(34)33(46-48)22(2)50;2*1-22(46)34-29-14-26(27-18-39-23(2)40-19-27)13-25-9-5-3-4-6-11-32(47)42-21-37-15-30(36(49)41-17-24-8-7-10-28(38)12-24)45(31(37)16-37)33(48)20-44(43-34)35(25)29/h12-13,16-17,20-21,30,32H,4-11,14-15,18-19,22H2,1-3H3,(H,42,43,49);11-14,17-18,28,30H,5-10,15-16,19-20H2,1-4H3,(H,44,45,53);7-8,10,12-14,18-19,30-31H,3-6,9,11,15-17,20-21H2,1-2H3,(H,41,49)(H,42,47);3,5,7-8,10,12-14,18-19,30-31H,4,6,9,11,15-17,20-21H2,1-2H3,(H,41,49)(H,42,47)/t30-,32?,38-;28-,30+,37-;2*30-,31+,37-/m0000/s1
InChIKeyGMNNSPHKHIYYII-QIHRFKMMSA-N
MW2835.94 g/mol
LogP22.75
Rot. Bonds18

About (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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

(7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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 (PubChem CID 158301365) has the molecular formula C150H163BrCl2F3N29O16 and a molecular weight of 2835.94 g/mol. Its IUPAC name is (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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.

Molecular Properties

Compound Name(7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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
PubChem CID158301365
Molecular FormulaC150H163BrCl2F3N29O16
Molecular Weight2835.94 g/mol
Exact Mass2832.13
IUPAC Name(7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CC=CCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCCC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(Br)ccc1C)C3
InChIInChI=1S/C38H44BrN7O4.C38H41F3N8O4.C37H40ClN7O4.C37H38ClN7O4/c1-23-12-13-33(39)42-36(23)43-37(49)30-18-38-14-10-8-6-4-5-7-9-11-15-50-31-17-29-28(16-27(31)26-20-40-25(3)41-21-26)35(24(2)47)44-45(29)22-34(48)46(30)32(38)19-38;1-21-11-12-29(38(39,40)41)44-35(21)45-36(53)28-15-37-16-30(37)49(28)32(52)19-48-34-24(9-7-5-6-8-10-31(51)47(4)20-37)13-25(26-17-42-23(3)43-18-26)14-27(34)33(46-48)22(2)50;2*1-22(46)34-29-14-26(27-18-39-23(2)40-19-27)13-25-9-5-3-4-6-11-32(47)42-21-37-15-30(36(49)41-17-24-8-7-10-28(38)12-24)45(31(37)16-37)33(48)20-44(43-34)35(25)29/h12-13,16-17,20-21,30,32H,4-11,14-15,18-19,22H2,1-3H3,(H,42,43,49);11-14,17-18,28,30H,5-10,15-16,19-20H2,1-4H3,(H,44,45,53);7-8,10,12-14,18-19,30-31H,3-6,9,11,15-17,20-21H2,1-2H3,(H,41,49)(H,42,47);3,5,7-8,10,12-14,18-19,30-31H,4,6,9,11,15-17,20-21H2,1-2H3,(H,41,49)(H,42,47)/t30-,32?,38-;28-,30+,37-;2*30-,31+,37-/m0000/s1
InChIKeyGMNNSPHKHIYYII-QIHRFKMMSA-N
XLogP22.75
TPSA553.84 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002835.94
LogP ≤ 522.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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 with MolForge

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Related Compounds

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US11053253, Cmp No. T-137
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US11053253, Cmp No. T-99
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US11053253, Cmp No. T-140
CID 149384565
US11053253, Cmp No. T-79
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US11053253, Cmp No. T-100
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CID 157178948

Frequently Asked Questions

What is the IUPAC name of (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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?
The IUPAC name of (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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 158301365) is (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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.
What is the SMILES notation for (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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?
The canonical SMILES for (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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 is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CC=CCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCCC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(Br)ccc1C)C3.
What is the InChIKey of (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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?
The InChIKey is GMNNSPHKHIYYII-QIHRFKMMSA-N. The full InChI is InChI=1S/C38H44BrN7O4.C38H41F3N8O4.C37H40ClN7O4.C37H38ClN7O4/c1-23-12-13-33(39)42-36(23)43-37(49)30-18-38-14-10-8-6-4-5-7-9-11-15-50-31-17-29-28(16-27(31)26-20-40-25(3)41-21-26)35(24(2)47)44-45(29)22-34(48)46(30)32(38)19-38;1-21-11-12-29(38(39,40)41)44-35(21)45-36(53)28-15-37-16-30(37)49(28)32(52)19-48-34-24(9-7-5-6-8-10-31(51)47(4)20-37)13-25(26-17-42-23(3)43-18-26)14-27(34)33(46-48)22(2)50;2*1-22(46)34-29-14-26(27-18-39-23(2)40-19-27)13-25-9-5-3-4-6-11-32(47)42-21-37-15-30(36(49)41-17-24-8-7-10-28(38)12-24)45(31(37)16-37)33(48)20-44(43-34)35(25)29/h12-13,16-17,20-21,30,32H,4-11,14-15,18-19,22H2,1-3H3,(H,42,43,49);11-14,17-18,28,30H,5-10,15-16,19-20H2,1-4H3,(H,44,45,53);7-8,10,12-14,18-19,30-31H,3-6,9,11,15-17,20-21H2,1-2H3,(H,41,49)(H,42,47);3,5,7-8,10,12-14,18-19,30-31H,4,6,9,11,15-17,20-21H2,1-2H3,(H,41,49)(H,42,47)/t30-,32?,38-;28-,30+,37-;2*30-,31+,37-/m0000/s1.
What are the key properties of (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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?
(7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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 has a molecular weight of 2835.94 g/mol, XLogP of 22.75, 18 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-[(3-chlorophenyl)methyl]-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;(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-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 is sourced from PubChem (CID 158301365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).