methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

C36H49F3N4O9 — CID 68795591

IUPACmethyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCCOc1cc(OC2CC(C(=O)NC3(C(=O)OC)CC3CC)N(C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C36H49F3N4O9/c1-11-20-17-35(20,31(46)49-10)42-29(44)23-15-21(51-25-16-26(50-12-2)40-27-19(3)24(48-9)14-13-22(25)27)18-43(23)30(45)28(33(4,5)6)41-32(47)52-34(7,8)36(37,38)39/h13-14,16,20-21,23,28H,11-12,15,17-18H2,1-10H3,(H,41,47)(H,42,44)
InChIKeyTXMXJTKQGVBKHD-UHFFFAOYSA-N
MW738.80 g/mol
LogP5.24
Rot. Bonds12

About methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 68795591) has the molecular formula C36H49F3N4O9 and a molecular weight of 738.80 g/mol. Its IUPAC name is methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
PubChem CID68795591
Molecular FormulaC36H49F3N4O9
Molecular Weight738.80 g/mol
Exact Mass738.35
IUPAC Namemethyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCCOc1cc(OC2CC(C(=O)NC3(C(=O)OC)CC3CC)N(C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C36H49F3N4O9/c1-11-20-17-35(20,31(46)49-10)42-29(44)23-15-21(51-25-16-26(50-12-2)40-27-19(3)24(48-9)14-13-22(25)27)18-43(23)30(45)28(33(4,5)6)41-32(47)52-34(7,8)36(37,38)39/h13-14,16,20-21,23,28H,11-12,15,17-18H2,1-10H3,(H,41,47)(H,42,44)
InChIKeyTXMXJTKQGVBKHD-UHFFFAOYSA-N
XLogP5.24
TPSA154.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.80
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (CID 68795591) is methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is CCOc1cc(OC2CC(C(=O)NC3(C(=O)OC)CC3CC)N(C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C2)c2ccc(OC)c(C)c2n1.
What is the InChIKey of methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The InChIKey is TXMXJTKQGVBKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3N4O9/c1-11-20-17-35(20,31(46)49-10)42-29(44)23-15-21(51-25-16-26(50-12-2)40-27-19(3)24(48-9)14-13-22(25)27)18-43(23)30(45)28(33(4,5)6)41-32(47)52-34(7,8)36(37,38)39/h13-14,16,20-21,23,28H,11-12,15,17-18H2,1-10H3,(H,41,47)(H,42,44).
What are the key properties of methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 738.80 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 68795591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).