methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

C71H91F2N7O13 — CID 163495622

About methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 163495622) has the molecular formula C71H91F2N7O13 and a molecular weight of 1288.54 g/mol. Its IUPAC name is methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

• Compound Name: methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
• PubChem CID: 163495622
• Molecular Formula: C71H91F2N7O13
• Molecular Weight: 1288.54 g/mol
• Exact Mass: 1287.66
• IUPAC Name: methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CCc3c(c(C)nc4c(F)cc(C(CCCC=C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N5C[C@@]6(CCc7c(c(C)nc8c(F)cccc78)O6)C[C@H]5C(=O)OC)cc34)O2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)CC1C=C
• InChI: InChI=1S/C71H91F2N7O13/c1-14-18-20-21-23-28-52(76-65(86)92-67(7,8)9)61(82)79-39-69(37-54(79)60(81)78-71(36-45(71)16-3)64(85)89-17-4)32-30-48-49-33-44(34-51(73)57(49)75-42(6)59(48)91-69)43(25-22-19-15-2)35-53(77-66(87)93-68(10,11)12)62(83)80-40-70(38-55(80)63(84)88-13)31-29-47-46-26-24-27-50(72)56(46)74-41(5)58(47)90-70/h14-16,24,26-27,33-34,43,45,52-55H,1-3,17-23,25,28-32,35-40H2,4-13H3,(H,76,86)(H,77,87)(H,78,81)/t43?,45?,52-,53-,54-,55-,69+,70+,71+/m0/s1
• InChIKey: CQKMFFRFXDDDBP-ZJEIGWMCSA-N
• XLogP: 11.26
• TPSA: 243.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.54
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The IUPAC name of methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (CID 163495622) is methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.

What is the SMILES notation for methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The canonical SMILES for methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CCc3c(c(C)nc4c(F)cc(C(CCCC=C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N5C[C@@]6(CCc7c(c(C)nc8c(F)cccc78)O6)C[C@H]5C(=O)OC)cc34)O2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)CC1C=C.

What is the InChIKey of methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The InChIKey is CQKMFFRFXDDDBP-ZJEIGWMCSA-N. The full InChI is InChI=1S/C71H91F2N7O13/c1-14-18-20-21-23-28-52(76-65(86)92-67(7,8)9)61(82)79-39-69(37-54(79)60(81)78-71(36-45(71)16-3)64(85)89-17-4)32-30-48-49-33-44(34-51(73)57(49)75-42(6)59(48)91-69)43(25-22-19-15-2)35-53(77-66(87)93-68(10,11)12)62(83)80-40-70(38-55(80)63(84)88-13)31-29-47-46-26-24-27-50(72)56(46)74-41(5)58(47)90-70/h14-16,24,26-27,33-34,43,45,52-55H,1-3,17-23,25,28-32,35-40H2,4-13H3,(H,76,86)(H,77,87)(H,78,81)/t43?,45?,52-,53-,54-,55-,69+,70+,71+/m0/s1.

What are the key properties of methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 1288.54 g/mol, XLogP of 11.26, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2'S,3R)-1'-[(2S)-4-[(2'S,3R)-2'-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-7-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-9-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 163495622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).