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

C38H44F6N8O8 — CID 59293616

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C38H44F6N8O8/c1-35(2,3)59-33(55)51-9-7-21(16-51)57-29-23(45)11-19(37(39,40)41)13-25(29)49-31(53)27-15-28(48-18-47-27)32(54)50-26-14-20(38(42,43)44)12-24(46)30(26)58-22-8-10-52(17-22)34(56)60-36(4,5)6/h11-15,18,21-22H,7-10,16-17,45-46H2,1-6H3,(H,49,53)(H,50,54)/t21-,22-/m1/s1
InChIKeySEFMSAJRZMNUSP-FGZHOGPDSA-N
MW854.81 g/mol
LogP6.96
Rot. Bonds8

About 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

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 (PubChem CID 59293616) has the molecular formula C38H44F6N8O8 and a molecular weight of 854.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59293616
Molecular FormulaC38H44F6N8O8
Molecular Weight854.81 g/mol
Exact Mass854.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C38H44F6N8O8/c1-35(2,3)59-33(55)51-9-7-21(16-51)57-29-23(45)11-19(37(39,40)41)13-25(29)49-31(53)27-15-28(48-18-47-27)32(54)50-26-14-20(38(42,43)44)12-24(46)30(26)58-22-8-10-52(17-22)34(56)60-36(4,5)6/h11-15,18,21-22H,7-10,16-17,45-46H2,1-6H3,(H,49,53)(H,50,54)/t21-,22-/m1/s1
InChIKeySEFMSAJRZMNUSP-FGZHOGPDSA-N
XLogP6.96
TPSA213.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.81
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.
What is the InChIKey of 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?
The InChIKey is SEFMSAJRZMNUSP-FGZHOGPDSA-N. The full InChI is InChI=1S/C38H44F6N8O8/c1-35(2,3)59-33(55)51-9-7-21(16-51)57-29-23(45)11-19(37(39,40)41)13-25(29)49-31(53)27-15-28(48-18-47-27)32(54)50-26-14-20(38(42,43)44)12-24(46)30(26)58-22-8-10-52(17-22)34(56)60-36(4,5)6/h11-15,18,21-22H,7-10,16-17,45-46H2,1-6H3,(H,49,53)(H,50,54)/t21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 854.81 g/mol, XLogP of 6.96, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59293616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).