tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C64H74F6N10O14 — CID 59293615

IUPACtert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCNC(=O)OCc3ccccc3)cc(C(F)(F)F)cc2NC(=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)C1
InChIInChI=1S/C64H74F6N10O14/c1-61(2,3)93-59(87)79-27-23-43(34-79)91-53-45(75-51(81)21-13-15-25-71-57(85)89-36-39-17-9-7-10-18-39)29-41(63(65,66)67)31-47(53)77-55(83)49-33-50(74-38-73-49)56(84)78-48-32-42(64(68,69)70)30-46(54(48)92-44-24-28-80(35-44)60(88)94-62(4,5)6)76-52(82)22-14-16-26-72-58(86)90-37-40-19-11-8-12-20-40/h7-12,17-20,29-33,38,43-44H,13-16,21-28,34-37H2,1-6H3,(H,71,85)(H,72,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t43-,44-/m1/s1
InChIKeyXQMPYPFFOBWPGE-NDOUMJCMSA-N
MW1321.34 g/mol
LogP11.87
Rot. Bonds24

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

tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293615) has the molecular formula C64H74F6N10O14 and a molecular weight of 1321.34 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID59293615
Molecular FormulaC64H74F6N10O14
Molecular Weight1321.34 g/mol
Exact Mass1320.53
IUPAC Nametert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCNC(=O)OCc3ccccc3)cc(C(F)(F)F)cc2NC(=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)C1
InChIInChI=1S/C64H74F6N10O14/c1-61(2,3)93-59(87)79-27-23-43(34-79)91-53-45(75-51(81)21-13-15-25-71-57(85)89-36-39-17-9-7-10-18-39)29-41(63(65,66)67)31-47(53)77-55(83)49-33-50(74-38-73-49)56(84)78-48-32-42(64(68,69)70)30-46(54(48)92-44-24-28-80(35-44)60(88)94-62(4,5)6)76-52(82)22-14-16-26-72-58(86)90-37-40-19-11-8-12-20-40/h7-12,17-20,29-33,38,43-44H,13-16,21-28,34-37H2,1-6H3,(H,71,85)(H,72,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t43-,44-/m1/s1
InChIKeyXQMPYPFFOBWPGE-NDOUMJCMSA-N
XLogP11.87
TPSA296.38 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.34
LogP ≤ 511.87
H-Bond Donors ≤ 56
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-[[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]-6-[5-(phenylmethoxycarbonylamino)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-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293615) is tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCNC(=O)OCc3ccccc3)cc(C(F)(F)F)cc2NC(=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)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is XQMPYPFFOBWPGE-NDOUMJCMSA-N. The full InChI is InChI=1S/C64H74F6N10O14/c1-61(2,3)93-59(87)79-27-23-43(34-79)91-53-45(75-51(81)21-13-15-25-71-57(85)89-36-39-17-9-7-10-18-39)29-41(63(65,66)67)31-47(53)77-55(83)49-33-50(74-38-73-49)56(84)78-48-32-42(64(68,69)70)30-46(54(48)92-44-24-28-80(35-44)60(88)94-62(4,5)6)76-52(82)22-14-16-26-72-58(86)90-37-40-19-11-8-12-20-40/h7-12,17-20,29-33,38,43-44H,13-16,21-28,34-37H2,1-6H3,(H,71,85)(H,72,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t43-,44-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1321.34 g/mol, XLogP of 11.87, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[[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]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59293615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).