tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C57H70F6N10O12 — CID 59293623

IUPACtert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCNCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C57H70F6N10O12/c1-54(2,3)84-52(79)72-23-19-37(30-72)82-47-39(68-45(74)17-11-13-21-64-7)25-35(56(58,59)60)27-41(47)70-49(76)43-29-44(67-33-66-43)50(77)71-42-28-36(57(61,62)63)26-40(48(42)83-38-20-24-73(31-38)53(80)85-55(4,5)6)69-46(75)18-12-14-22-65-51(78)81-32-34-15-9-8-10-16-34/h8-10,15-16,25-29,33,37-38,64H,11-14,17-24,30-32H2,1-7H3,(H,65,78)(H,68,74)(H,69,75)(H,70,76)(H,71,77)/t37-,38-/m1/s1
InChIKeyYWKCPGLXZPFLIU-XPSQVAKYSA-N
MW1201.23 g/mol
LogP10.16
Rot. Bonds22

About tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293623) has the molecular formula C57H70F6N10O12 and a molecular weight of 1201.23 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID59293623
Molecular FormulaC57H70F6N10O12
Molecular Weight1201.23 g/mol
Exact Mass1200.51
IUPAC Nametert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCNCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C57H70F6N10O12/c1-54(2,3)84-52(79)72-23-19-37(30-72)82-47-39(68-45(74)17-11-13-21-64-7)25-35(56(58,59)60)27-41(47)70-49(76)43-29-44(67-33-66-43)50(77)71-42-28-36(57(61,62)63)26-40(48(42)83-38-20-24-73(31-38)53(80)85-55(4,5)6)69-46(75)18-12-14-22-65-51(78)81-32-34-15-9-8-10-16-34/h8-10,15-16,25-29,33,37-38,64H,11-14,17-24,30-32H2,1-7H3,(H,65,78)(H,68,74)(H,69,75)(H,70,76)(H,71,77)/t37-,38-/m1/s1
InChIKeyYWKCPGLXZPFLIU-XPSQVAKYSA-N
XLogP10.16
TPSA270.08 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.23
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-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-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293623) is tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CNCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is YWKCPGLXZPFLIU-XPSQVAKYSA-N. The full InChI is InChI=1S/C57H70F6N10O12/c1-54(2,3)84-52(79)72-23-19-37(30-72)82-47-39(68-45(74)17-11-13-21-64-7)25-35(56(58,59)60)27-41(47)70-49(76)43-29-44(67-33-66-43)50(77)71-42-28-36(57(61,62)63)26-40(48(42)83-38-20-24-73(31-38)53(80)85-55(4,5)6)69-46(75)18-12-14-22-65-51(78)81-32-34-15-9-8-10-16-34/h8-10,15-16,25-29,33,37-38,64H,11-14,17-24,30-32H2,1-7H3,(H,65,78)(H,68,74)(H,69,75)(H,70,76)(H,71,77)/t37-,38-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1201.23 g/mol, XLogP of 10.16, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[5-(methylamino)pentanoylamino]-6-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59293623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).