ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate

C35H43F3N4O7 — CID 144570846

About ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate

ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 144570846) has the molecular formula C35H43F3N4O7 and a molecular weight of 688.74 g/mol. Its IUPAC name is ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 144570846
• Molecular Formula: C35H43F3N4O7
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.31
• IUPAC Name: ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4c(C(F)(F)F)cccc34)O2)CN1C(=O)[C@H](CC)NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C35H43F3N4O7/c1-8-20-16-34(20,30(45)47-10-3)41-28(43)25-17-33(18-42(25)29(44)24(9-2)40-31(46)49-32(5,6)7)15-14-22-21-12-11-13-23(35(36,37)38)26(21)39-19(4)27(22)48-33/h8,11-13,20,24-25H,1,9-10,14-18H2,2-7H3,(H,40,46)(H,41,43)/t20-,24+,25+,33-,34?/m1/s1
• InChIKey: UIQNTNFSBIEWES-FGJVWEHJSA-N
• XLogP: 5.15
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate (CID 144570846) is ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4c(C(F)(F)F)cccc34)O2)CN1C(=O)[C@H](CC)NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is UIQNTNFSBIEWES-FGJVWEHJSA-N. The full InChI is InChI=1S/C35H43F3N4O7/c1-8-20-16-34(20,30(45)47-10-3)41-28(43)25-17-33(18-42(25)29(44)24(9-2)40-31(46)49-32(5,6)7)15-14-22-21-12-11-13-23(35(36,37)38)26(21)39-19(4)27(22)48-33/h8,11-13,20,24-25H,1,9-10,14-18H2,2-7H3,(H,40,46)(H,41,43)/t20-,24+,25+,33-,34?/m1/s1.

What are the key properties of ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate?

ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 688.74 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-ethenyl-1-[[(2'S,3R)-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 144570846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).