tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C70H96F6N6O14 — CID 157436592

IUPACtert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)CCCCCC(C)=NC(=O)OC(C)(C)C)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.CC(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C37H49F3N4O7.C33H47F3N2O7/c1-23(43-33(47)50-35(3,4)5)12-10-9-11-13-28(45)19-25-17-27(37(38,39)40)18-26(20-31(46)30-16-24(2)41-22-42-30)32(25)49-29-14-15-44(21-29)34(48)51-36(6,7)8;1-21(37-29(41)44-31(3,4)5)12-10-9-11-13-26(40)19-24-18-25(33(34,35)36)17-23(16-22(2)39)28(24)43-27-14-15-38(20-27)30(42)45-32(6,7)8/h16-18,22,29H,9-15,19-21H2,1-8H3;17-18,27H,9-16,19-20H2,1-8H3/t29-;27-/m11/s1
InChIKeyBREHIHLIQBHOGP-YEBNKFCJSA-N
MW1359.55 g/mol
LogP15.76
Rot. Bonds25

About tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 157436592) has the molecular formula C70H96F6N6O14 and a molecular weight of 1359.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID157436592
Molecular FormulaC70H96F6N6O14
Molecular Weight1359.55 g/mol
Exact Mass1358.69
IUPAC Nametert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)CCCCCC(C)=NC(=O)OC(C)(C)C)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.CC(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C37H49F3N4O7.C33H47F3N2O7/c1-23(43-33(47)50-35(3,4)5)12-10-9-11-13-28(45)19-25-17-27(37(38,39)40)18-26(20-31(46)30-16-24(2)41-22-42-30)32(25)49-29-14-15-44(21-29)34(48)51-36(6,7)8;1-21(37-29(41)44-31(3,4)5)12-10-9-11-13-26(40)19-24-18-25(33(34,35)36)17-23(16-22(2)39)28(24)43-27-14-15-38(20-27)30(42)45-32(6,7)8/h16-18,22,29H,9-15,19-21H2,1-8H3;17-18,27H,9-16,19-20H2,1-8H3/t29-;27-/m11/s1
InChIKeyBREHIHLIQBHOGP-YEBNKFCJSA-N
XLogP15.76
TPSA248.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.55
LogP ≤ 515.76
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate
CID 58977370
ethyl (3R,4S)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate
CID 58977877
ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026394
methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026395
ethyl (3R,4S)-4-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026464
ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026533
tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293616
tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293618
tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293620
tert-butyl (3R)-3-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-6-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293621
tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293624
tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293625

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 157436592) is tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)CCCCCC(C)=NC(=O)OC(C)(C)C)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.CC(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is BREHIHLIQBHOGP-YEBNKFCJSA-N. The full InChI is InChI=1S/C37H49F3N4O7.C33H47F3N2O7/c1-23(43-33(47)50-35(3,4)5)12-10-9-11-13-28(45)19-25-17-27(37(38,39)40)18-26(20-31(46)30-16-24(2)41-22-42-30)32(25)49-29-14-15-44(21-29)34(48)51-36(6,7)8;1-21(37-29(41)44-31(3,4)5)12-10-9-11-13-26(40)19-24-18-25(33(34,35)36)17-23(16-22(2)39)28(24)43-27-14-15-38(20-27)30(42)45-32(6,7)8/h16-18,22,29H,9-15,19-21H2,1-8H3;17-18,27H,9-16,19-20H2,1-8H3/t29-;27-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1359.55 g/mol, XLogP of 15.76, 25 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-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-[2-(6-methylpyrimidin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-6-(2-oxopropyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157436592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).