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

C34H48F2N6O6 — CID 170016961

IUPACtert-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
SMILESCC[C@@H]1C[C@@H](Oc2cc(O[C@@H](C)[C@@H]3C[C@H](F)CN3C)nc(/C(N)=N/OC(=O)C(C)(C)c3ccccc3F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H48F2N6O6/c1-9-22-17-23(14-15-42(22)32(44)47-33(3,4)5)46-28-18-27(45-20(2)26-16-21(35)19-41(26)8)38-30(39-28)29(37)40-48-31(43)34(6,7)24-12-10-11-13-25(24)36/h10-13,18,20-23,26H,9,14-17,19H2,1-8H3,(H2,37,40)/t20-,21-,22+,23-,26-/m0/s1
InChIKeyGDIQSZLJMANPPC-YVIDDRJESA-N
MW674.79 g/mol
LogP5.12
Rot. Bonds10

About 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

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 (PubChem CID 170016961) has the molecular formula C34H48F2N6O6 and a molecular weight of 674.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170016961
Molecular FormulaC34H48F2N6O6
Molecular Weight674.79 g/mol
Exact Mass674.36
IUPAC Nametert-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
SMILESCC[C@@H]1C[C@@H](Oc2cc(O[C@@H](C)[C@@H]3C[C@H](F)CN3C)nc(/C(N)=N/OC(=O)C(C)(C)c3ccccc3F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H48F2N6O6/c1-9-22-17-23(14-15-42(22)32(44)47-33(3,4)5)46-28-18-27(45-20(2)26-16-21(35)19-41(26)8)38-30(39-28)29(37)40-48-31(43)34(6,7)24-12-10-11-13-25(24)36/h10-13,18,20-23,26H,9,14-17,19H2,1-8H3,(H2,37,40)/t20-,21-,22+,23-,26-/m0/s1
InChIKeyGDIQSZLJMANPPC-YVIDDRJESA-N
XLogP5.12
TPSA141.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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

barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride
CID 175918938
tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 162375545
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
tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate
CID 168833454
tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 66569866
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 4-(2-aminoethyl)-2-ethylpiperidine-1-carboxylate
CID 84805351
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
CID 164601488
tert-butyl 4-[[4-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 86666505
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@@H](Oc2cc(O[C@@H](C)[C@@H]3C[C@H](F)CN3C)nc(/C(N)=N/OC(=O)C(C)(C)c3ccccc3F)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GDIQSZLJMANPPC-YVIDDRJESA-N. The full InChI is InChI=1S/C34H48F2N6O6/c1-9-22-17-23(14-15-42(22)32(44)47-33(3,4)5)46-28-18-27(45-20(2)26-16-21(35)19-41(26)8)38-30(39-28)29(37)40-48-31(43)34(6,7)24-12-10-11-13-25(24)36/h10-13,18,20-23,26H,9,14-17,19H2,1-8H3,(H2,37,40)/t20-,21-,22+,23-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 674.79 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170016961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).