tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C70H80F6N4O14 — CID 158022406

IUPACtert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCCC(=O)OCc3ccccc3)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C70H80F6N4O14/c1-67(2,3)93-65(87)79-29-27-55(40-79)91-63-47(35-53(81)23-15-9-17-25-61(85)89-42-45-19-11-7-12-20-45)31-51(69(71,72)73)33-49(63)37-59(83)57-39-58(78-44-77-57)60(84)38-50-34-52(70(74,75)76)32-48(64(50)92-56-28-30-80(41-56)66(88)94-68(4,5)6)36-54(82)24-16-10-18-26-62(86)90-43-46-21-13-8-14-22-46/h7-8,11-14,19-22,31-34,39,44,55-56H,9-10,15-18,23-30,35-38,40-43H2,1-6H3/t55-,56-/m1/s1
InChIKeyIOXHZFYNFLAFTD-JBFSERFOSA-N
MW1315.41 g/mol
LogP13.75
Rot. Bonds30

About tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 158022406) has the molecular formula C70H80F6N4O14 and a molecular weight of 1315.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID158022406
Molecular FormulaC70H80F6N4O14
Molecular Weight1315.41 g/mol
Exact Mass1314.56
IUPAC Nametert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCCC(=O)OCc3ccccc3)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C70H80F6N4O14/c1-67(2,3)93-65(87)79-29-27-55(40-79)91-63-47(35-53(81)23-15-9-17-25-61(85)89-42-45-19-11-7-12-20-45)31-51(69(71,72)73)33-49(63)37-59(83)57-39-58(78-44-77-57)60(84)38-50-34-52(70(74,75)76)32-48(64(50)92-56-28-30-80(41-56)66(88)94-68(4,5)6)36-54(82)24-16-10-18-26-62(86)90-43-46-21-13-8-14-22-46/h7-8,11-14,19-22,31-34,39,44,55-56H,9-10,15-18,23-30,35-38,40-43H2,1-6H3/t55-,56-/m1/s1
InChIKeyIOXHZFYNFLAFTD-JBFSERFOSA-N
XLogP13.75
TPSA224.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.41
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 158022406) is tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCCC(=O)OCc3ccccc3)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is IOXHZFYNFLAFTD-JBFSERFOSA-N. The full InChI is InChI=1S/C70H80F6N4O14/c1-67(2,3)93-65(87)79-29-27-55(40-79)91-63-47(35-53(81)23-15-9-17-25-61(85)89-42-45-19-11-7-12-20-45)31-51(69(71,72)73)33-49(63)37-59(83)57-39-58(78-44-77-57)60(84)38-50-34-52(70(74,75)76)32-48(64(50)92-56-28-30-80(41-56)66(88)94-68(4,5)6)36-54(82)24-16-10-18-26-62(86)90-43-46-21-13-8-14-22-46/h7-8,11-14,19-22,31-34,39,44,55-56H,9-10,15-18,23-30,35-38,40-43H2,1-6H3/t55-,56-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1315.41 g/mol, XLogP of 13.75, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158022406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).