(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride

C132H149Br4ClN20O25 — CID 158158439

IUPAC(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride
SMILESC=CCCCOC(=O)Cc1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.C=CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Cc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c2c1.C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N[C@@H]1C2.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.Cl
InChIInChI=1S/C34H38BrN5O6.C32H36BrN5O6.C32H34BrN5O6.C18H20N2O5.C16H20BrN3O2.ClH/c1-5-7-8-14-46-33(44)36-23-10-11-24-26(15-23)39(38-32(24)22(4)41)19-31(43)40-27(17-34(18-29(34)40)20-45-13-6-2)28(42)16-25-21(3)9-12-30(35)37-25;2*1-19-7-10-28(33)35-23(19)14-26(40)25-15-32-16-27(32)38(25)29(41)17-37-24-13-21(8-9-22(24)30(36-37)20(2)39)34-31(42)44-12-6-4-3-5-11-43-18-32;1-3-4-5-8-25-17(24)10-13-6-7-14-15(9-13)20(11-16(22)23)19-18(14)12(2)21;1-3-6-22-9-16-7-11(18-12(16)8-16)15(21)20-14-10(2)4-5-13(17)19-14;/h5-6,9-12,15,27,29H,1-2,7-8,13-14,16-20H2,3-4H3,(H,36,44);7-10,13,25,27H,3-6,11-12,14-18H2,1-2H3,(H,34,42);3,5,7-10,13,25,27H,4,6,11-12,14-18H2,1-2H3,(H,34,42);3,6-7,9H,1,4-5,8,10-11H2,2H3,(H,22,23);3-5,11-12,18H,1,6-9H2,2H3,(H,19,20,21);1H/t27-,29+,34-;2*25-,27+,32-;;11-,12+,16-;/m000.0./s1
InChIKeyNVSSKLQFKYGMQZ-MVIDHDCUSA-N
MW2770.83 g/mol
LogP20.61
Rot. Bonds38

About (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride

(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride (PubChem CID 158158439) has the molecular formula C132H149Br4ClN20O25 and a molecular weight of 2770.83 g/mol. Its IUPAC name is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride
PubChem CID158158439
Molecular FormulaC132H149Br4ClN20O25
Molecular Weight2770.83 g/mol
Exact Mass2764.74
IUPAC Name(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride
SMILESC=CCCCOC(=O)Cc1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.C=CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Cc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c2c1.C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N[C@@H]1C2.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.Cl
InChIInChI=1S/C34H38BrN5O6.C32H36BrN5O6.C32H34BrN5O6.C18H20N2O5.C16H20BrN3O2.ClH/c1-5-7-8-14-46-33(44)36-23-10-11-24-26(15-23)39(38-32(24)22(4)41)19-31(43)40-27(17-34(18-29(34)40)20-45-13-6-2)28(42)16-25-21(3)9-12-30(35)37-25;2*1-19-7-10-28(33)35-23(19)14-26(40)25-15-32-16-27(32)38(25)29(41)17-37-24-13-21(8-9-22(24)30(36-37)20(2)39)34-31(42)44-12-6-4-3-5-11-43-18-32;1-3-4-5-8-25-17(24)10-13-6-7-14-15(9-13)20(11-16(22)23)19-18(14)12(2)21;1-3-6-22-9-16-7-11(18-12(16)8-16)15(21)20-14-10(2)4-5-13(17)19-14;/h5-6,9-12,15,27,29H,1-2,7-8,13-14,16-20H2,3-4H3,(H,36,44);7-10,13,25,27H,3-6,11-12,14-18H2,1-2H3,(H,34,42);3,5,7-10,13,25,27H,4,6,11-12,14-18H2,1-2H3,(H,34,42);3,6-7,9H,1,4-5,8,10-11H2,2H3,(H,22,23);3-5,11-12,18H,1,6-9H2,2H3,(H,19,20,21);1H/t27-,29+,34-;2*25-,27+,32-;;11-,12+,16-;/m000.0./s1
InChIKeyNVSSKLQFKYGMQZ-MVIDHDCUSA-N
XLogP20.61
TPSA559.90 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds38
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002770.83
LogP ≤ 520.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride with MolForge

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Related Compounds

lithium;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-3-carbamoylindazole-5-carbonyl azide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-3-carbamoylindazole-5-carboxylic acid;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;3,3-difluoropiperidine;hydroxide;hydrochloride
CID 157223989
(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
CID 157322524
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazole-5-carboxylic acid;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-isocyanatoindazole-3-carboxamide;3,3-difluoropiperidine;2-methyloxolane
CID 157536183
2-[3-acetyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;bis((1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione);tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate
CID 157665467
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
CID 157753899
(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid
CID 159764408
lithium;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-3-carbamoylindazole-5-carbonyl azide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-3-carbamoylindazole-5-carboxylic acid;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide;N-(6-bromo-2-pyridinyl)-4-oxopentanamide;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;3,3-difluoropiperidine;hydroxide;hydrochloride
CID 160664333
2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;3-amino-1H-pyridin-2-one;3-amino-1-pyridin-2-ylpyridin-2-one;benzyl carbonochloridate;benzyl 2-(2-oxo-1H-pyridin-3-yl)acetate;benzyl 2-(2-oxo-1-pyridin-2-yl-3-pyridinyl)acetate;2-bromopyridine;tert-butyl (1R,3S,5R)-5-methyl-3-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;N-methylbutan-1-amine;(1R,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-5-methyl-N-(2-oxo-1-pyridin-2-yl-3-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetaldehyde
CID 160780550
lithium;(5R,7S,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,17-dioxo-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-28-carboxamide;3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylic acid;2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetate;pent-4-en-1-amine;hydroxide
CID 157208240
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione;(1S,20R,21R)-6-bromo-20,21-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione;tert-butyl (1S,20R,21R)-6-bromo-20,21-dimethyl-2,17-dioxo-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-22-carboxylate;tert-butyl (3S)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 157211210
(1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide
CID 157248688
(1R,20S,22R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,10-dioxa-5,16,21,25-tetrazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-3(25),5,7,12(17),13,15-hexaen-19-one;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,21-triazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione
CID 157292036

Frequently Asked Questions

What is the IUPAC name of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride?
The IUPAC name of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride (CID 158158439) is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride.
What is the SMILES notation for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride?
The canonical SMILES for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride is C=CCCCOC(=O)Cc1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.C=CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Cc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c2c1.C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N[C@@H]1C2.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.Cl.
What is the InChIKey of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride?
The InChIKey is NVSSKLQFKYGMQZ-MVIDHDCUSA-N. The full InChI is InChI=1S/C34H38BrN5O6.C32H36BrN5O6.C32H34BrN5O6.C18H20N2O5.C16H20BrN3O2.ClH/c1-5-7-8-14-46-33(44)36-23-10-11-24-26(15-23)39(38-32(24)22(4)41)19-31(43)40-27(17-34(18-29(34)40)20-45-13-6-2)28(42)16-25-21(3)9-12-30(35)37-25;2*1-19-7-10-28(33)35-23(19)14-26(40)25-15-32-16-27(32)38(25)29(41)17-37-24-13-21(8-9-22(24)30(36-37)20(2)39)34-31(42)44-12-6-4-3-5-11-43-18-32;1-3-4-5-8-25-17(24)10-13-6-7-14-15(9-13)20(11-16(22)23)19-18(14)12(2)21;1-3-6-22-9-16-7-11(18-12(16)8-16)15(21)20-14-10(2)4-5-13(17)19-14;/h5-6,9-12,15,27,29H,1-2,7-8,13-14,16-20H2,3-4H3,(H,36,44);7-10,13,25,27H,3-6,11-12,14-18H2,1-2H3,(H,34,42);3,5,7-10,13,25,27H,4,6,11-12,14-18H2,1-2H3,(H,34,42);3,6-7,9H,1,4-5,8,10-11H2,2H3,(H,22,23);3-5,11-12,18H,1,6-9H2,2H3,(H,19,20,21);1H/t27-,29+,34-;2*25-,27+,32-;;11-,12+,16-;/m000.0./s1.
What are the key properties of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride?
(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride has a molecular weight of 2770.83 g/mol, XLogP of 20.61, 38 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,17-dione;2-[3-acetyl-6-(2-oxo-2-pent-4-enoxyethyl)indazol-1-yl]acetic acid;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate;hydrochloride is sourced from PubChem (CID 158158439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).