N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C102H132N21O25PS3 — CID 163658837

IUPACN-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@@]12CN(S(C)(=O)=O)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2C.CC[C@@]12CN(S(C)(=O)=O)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2C.[C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@]1(CC)CN2S(C)(=O)=O)N(C(C)C)C(C)C
InChIInChI=1S/C29H41N6O7PS.C21H26N4O5S.C20H24N4O6S.C20H24N4O3.C12H17N3O4/c1-9-29-18-34(44(8,38)39)23(24(29)42-43(40-16-15-30-7)35(19(2)3)20(4)5)27(41-29)33-17-21(6)25(32-28(33)37)31-26(36)22-13-11-10-12-14-22;1-5-21-12-25(31(4,28)29)16(14(21)3)19(30-21)24-11-13(2)17(23-20(24)27)22-18(26)15-9-7-6-8-10-15;1-4-20-11-24(31(3,28)29)14(15(20)25)18(30-20)23-10-12(2)16(22-19(23)27)21-17(26)13-8-6-5-7-9-13;1-4-20-11-21-15(13(20)3)18(27-20)24-10-12(2)16(23-19(24)26)22-17(25)14-8-6-5-7-9-14;1-3-12-5-13-7(8(12)16)10(19-12)15-4-6(2)9(17)14-11(15)18/h10-14,17,19-20,23-24,27H,9,15-16,18H2,1-6,8H3,(H,31,32,36,37);6-11,14,16,19H,5,12H2,1-4H3,(H,22,23,26,27);5-10,14-15,18,25H,4,11H2,1-3H3,(H,21,22,26,27);5-10,13,15,18,21H,4,11H2,1-3H3,(H,22,23,25,26);4,7-8,10,13,16H,3,5H2,1-2H3,(H,14,17,18)/t23-,24+,27-,29+,43?;14-,16+,19+,21-;14-,15+,18-,20+;13-,15+,18+,20-;7-,8+,10-,12+/m10101/s1
InChIKeyISPWAEZVMWWGQE-JXXHCVDOSA-N
MW2179.47 g/mol
LogP6.98
Rot. Bonds29

About N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 163658837) has the molecular formula C102H132N21O25PS3 and a molecular weight of 2179.47 g/mol. Its IUPAC name is N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
PubChem CID163658837
Molecular FormulaC102H132N21O25PS3
Molecular Weight2179.47 g/mol
Exact Mass2177.86
IUPAC NameN-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@@]12CN(S(C)(=O)=O)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2C.CC[C@@]12CN(S(C)(=O)=O)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2C.[C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@]1(CC)CN2S(C)(=O)=O)N(C(C)C)C(C)C
InChIInChI=1S/C29H41N6O7PS.C21H26N4O5S.C20H24N4O6S.C20H24N4O3.C12H17N3O4/c1-9-29-18-34(44(8,38)39)23(24(29)42-43(40-16-15-30-7)35(19(2)3)20(4)5)27(41-29)33-17-21(6)25(32-28(33)37)31-26(36)22-13-11-10-12-14-22;1-5-21-12-25(31(4,28)29)16(14(21)3)19(30-21)24-11-13(2)17(23-20(24)27)22-18(26)15-9-7-6-8-10-15;1-4-20-11-24(31(3,28)29)14(15(20)25)18(30-20)23-10-12(2)16(22-19(23)27)21-17(26)13-8-6-5-7-9-13;1-4-20-11-21-15(13(20)3)18(27-20)24-10-12(2)16(23-19(24)26)22-17(25)14-8-6-5-7-9-14;1-3-12-5-13-7(8(12)16)10(19-12)15-4-6(2)9(17)14-11(15)18/h10-14,17,19-20,23-24,27H,9,15-16,18H2,1-6,8H3,(H,31,32,36,37);6-11,14,16,19H,5,12H2,1-4H3,(H,22,23,26,27);5-10,14-15,18,25H,4,11H2,1-3H3,(H,21,22,26,27);5-10,13,15,18,21H,4,11H2,1-3H3,(H,22,23,25,26);4,7-8,10,13,16H,3,5H2,1-2H3,(H,14,17,18)/t23-,24+,27-,29+,43?;14-,16+,19+,21-;14-,15+,18-,20+;13-,15+,18+,20-;7-,8+,10-,12+/m10101/s1
InChIKeyISPWAEZVMWWGQE-JXXHCVDOSA-N
XLogP6.98
TPSA559.69 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds29
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002179.47
LogP ≤ 56.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163658840
N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163429897
N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 159187248
1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 165057109
1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide
CID 159507170
N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;methane
CID 158239272
N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
CID 160612711
N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163695908
1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 140638407
(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 163429376
1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-ethynylpyrimidine-2,4-dione
CID 146895071
N-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 135315756

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 163658837) is N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is CC[C@@]12CN(S(C)(=O)=O)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2C.CC[C@@]12CN(S(C)(=O)=O)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2C.[C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@]1(CC)CN2S(C)(=O)=O)N(C(C)C)C(C)C.
What is the InChIKey of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is ISPWAEZVMWWGQE-JXXHCVDOSA-N. The full InChI is InChI=1S/C29H41N6O7PS.C21H26N4O5S.C20H24N4O6S.C20H24N4O3.C12H17N3O4/c1-9-29-18-34(44(8,38)39)23(24(29)42-43(40-16-15-30-7)35(19(2)3)20(4)5)27(41-29)33-17-21(6)25(32-28(33)37)31-26(36)22-13-11-10-12-14-22;1-5-21-12-25(31(4,28)29)16(14(21)3)19(30-21)24-11-13(2)17(23-20(24)27)22-18(26)15-9-7-6-8-10-15;1-4-20-11-24(31(3,28)29)14(15(20)25)18(30-20)23-10-12(2)16(22-19(23)27)21-17(26)13-8-6-5-7-9-13;1-4-20-11-21-15(13(20)3)18(27-20)24-10-12(2)16(23-19(24)26)22-17(25)14-8-6-5-7-9-14;1-3-12-5-13-7(8(12)16)10(19-12)15-4-6(2)9(17)14-11(15)18/h10-14,17,19-20,23-24,27H,9,15-16,18H2,1-6,8H3,(H,31,32,36,37);6-11,14,16,19H,5,12H2,1-4H3,(H,22,23,26,27);5-10,14-15,18,25H,4,11H2,1-3H3,(H,21,22,26,27);5-10,13,15,18,21H,4,11H2,1-3H3,(H,22,23,25,26);4,7-8,10,13,16H,3,5H2,1-2H3,(H,14,17,18)/t23-,24+,27-,29+,43?;14-,16+,19+,21-;14-,15+,18-,20+;13-,15+,18+,20-;7-,8+,10-,12+/m10101/s1.
What are the key properties of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 2179.47 g/mol, XLogP of 6.98, 29 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 163658837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).