tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C66H91F6N13O16 — CID 59293619

IUPACtert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESC/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C66H91F6N13O16/c1-37(77-55(90)97-60(2,3)4)73-25-19-17-21-48(86)78-42-29-38(65(67,68)69)31-44(50(42)95-40-23-27-84(34-40)58(93)100-63(11,12)13)80-52(88)46-33-47(76-36-75-46)53(89)81-45-32-39(66(70,71)72)30-43(51(45)96-41-24-28-85(35-41)59(94)101-64(14,15)16)79-49(87)22-18-20-26-74-54(82-56(91)98-61(5,6)7)83-57(92)99-62(8,9)10/h29-33,36,40-41H,17-28,34-35H2,1-16H3,(H,78,86)(H,79,87)(H,80,88)(H,81,89)(H,73,77,90)(H2,74,82,83,91,92)/t40-,41-/m1/s1
InChIKeyRZXFRMGUSLMRIE-GYOJGHLZSA-N
MW1436.52 g/mol
LogP12.36
Rot. Bonds20

About tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293619) has the molecular formula C66H91F6N13O16 and a molecular weight of 1436.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID59293619
Molecular FormulaC66H91F6N13O16
Molecular Weight1436.52 g/mol
Exact Mass1435.66
IUPAC Nametert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESC/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C66H91F6N13O16/c1-37(77-55(90)97-60(2,3)4)73-25-19-17-21-48(86)78-42-29-38(65(67,68)69)31-44(50(42)95-40-23-27-84(34-40)58(93)100-63(11,12)13)80-52(88)46-33-47(76-36-75-46)53(89)81-45-32-39(66(70,71)72)30-43(51(45)96-41-24-28-85(35-41)59(94)101-64(14,15)16)79-49(87)22-18-20-26-74-54(82-56(91)98-61(5,6)7)83-57(92)99-62(8,9)10/h29-33,36,40-41H,17-28,34-35H2,1-16H3,(H,78,86)(H,79,87)(H,80,88)(H,81,89)(H,73,77,90)(H2,74,82,83,91,92)/t40-,41-/m1/s1
InChIKeyRZXFRMGUSLMRIE-GYOJGHLZSA-N
XLogP12.36
TPSA359.43 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001436.52
LogP ≤ 512.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-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-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293619) is tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is C/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)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-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is RZXFRMGUSLMRIE-GYOJGHLZSA-N. The full InChI is InChI=1S/C66H91F6N13O16/c1-37(77-55(90)97-60(2,3)4)73-25-19-17-21-48(86)78-42-29-38(65(67,68)69)31-44(50(42)95-40-23-27-84(34-40)58(93)100-63(11,12)13)80-52(88)46-33-47(76-36-75-46)53(89)81-45-32-39(66(70,71)72)30-43(51(45)96-41-24-28-85(35-41)59(94)101-64(14,15)16)79-49(87)22-18-20-26-74-54(82-56(91)98-61(5,6)7)83-57(92)99-62(8,9)10/h29-33,36,40-41H,17-28,34-35H2,1-16H3,(H,78,86)(H,79,87)(H,80,88)(H,81,89)(H,73,77,90)(H2,74,82,83,91,92)/t40-,41-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1436.52 g/mol, XLogP of 12.36, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[[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]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59293619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).