tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C42H57FN4O5 — CID 170017363

IUPACtert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=C[C@@H](C[C@@H](C)CC)[C@H](C)Oc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C2)nc(/C(=C/C(=C)C(C)(C)C2=C(C)C=C=C=C2F)OCC)n1
InChIInChI=1S/C42H57FN4O5/c1-13-27(4)23-31(14-2)30(7)50-36-26-37(51-33-20-22-47(32(25-33)19-21-44)40(48)52-41(8,9)10)46-39(45-36)35(49-15-3)24-29(6)42(11,12)38-28(5)17-16-18-34(38)43/h14,17,24,26-27,30-33H,2,6,13,15,19-20,22-23,25H2,1,3-5,7-12H3/b35-24-/t27-,30-,31-,32+,33-/m0/s1
InChIKeyTYBZVYWDWXOLNX-FTKMOJJMSA-N
MW716.94 g/mol
LogP10.00
Rot. Bonds16

About tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 170017363) has the molecular formula C42H57FN4O5 and a molecular weight of 716.94 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID170017363
Molecular FormulaC42H57FN4O5
Molecular Weight716.94 g/mol
Exact Mass716.43
IUPAC Nametert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=C[C@@H](C[C@@H](C)CC)[C@H](C)Oc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C2)nc(/C(=C/C(=C)C(C)(C)C2=C(C)C=C=C=C2F)OCC)n1
InChIInChI=1S/C42H57FN4O5/c1-13-27(4)23-31(14-2)30(7)50-36-26-37(51-33-20-22-47(32(25-33)19-21-44)40(48)52-41(8,9)10)46-39(45-36)35(49-15-3)24-29(6)42(11,12)38-28(5)17-16-18-34(38)43/h14,17,24,26-27,30-33H,2,6,13,15,19-20,22-23,25H2,1,3-5,7-12H3/b35-24-/t27-,30-,31-,32+,33-/m0/s1
InChIKeyTYBZVYWDWXOLNX-FTKMOJJMSA-N
XLogP10.00
TPSA106.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.94
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-2-ethyl-4-[6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-2-[(Z)-N'-[2-(2-fluorophenyl)-2-methylpropanoyl]oxycarbamimidoyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 170016961
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
tert-butyl 4-cyano-2-(2-methylpropyl)piperidine-1-carboxylate
CID 66732195
tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 66569866
tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
CID 156892382
tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67954436
tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
CID 164601488
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 166466122
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 164602308
tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 175454053
tert-butyl (2S,4S)-4-[7-bromo-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 166466252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 170017363) is tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is C=C[C@@H](C[C@@H](C)CC)[C@H](C)Oc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C2)nc(/C(=C/C(=C)C(C)(C)C2=C(C)C=C=C=C2F)OCC)n1.
What is the InChIKey of tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is TYBZVYWDWXOLNX-FTKMOJJMSA-N. The full InChI is InChI=1S/C42H57FN4O5/c1-13-27(4)23-31(14-2)30(7)50-36-26-37(51-33-20-22-47(32(25-33)19-21-44)40(48)52-41(8,9)10)46-39(45-36)35(49-15-3)24-29(6)42(11,12)38-28(5)17-16-18-34(38)43/h14,17,24,26-27,30-33H,2,6,13,15,19-20,22-23,25H2,1,3-5,7-12H3/b35-24-/t27-,30-,31-,32+,33-/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 716.94 g/mol, XLogP of 10.00, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(cyanomethyl)-4-[6-[(2S,3R,5S)-3-ethenyl-5-methylheptan-2-yl]oxy-2-[(Z)-1-ethoxy-4-(6-fluoro-2-methylcyclohexa-1,3,4,5-tetraen-1-yl)-4-methyl-3-methylidenepent-1-enyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 170017363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).