tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid

C136H175N9O27 — CID 159642298

About tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid

tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid (PubChem CID 159642298) has the molecular formula C136H175N9O27 and a molecular weight of 2367.93 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
• PubChem CID: 159642298
• Molecular Formula: C136H175N9O27
• Molecular Weight: 2367.93 g/mol
• Exact Mass: 2366.26
• IUPAC Name: tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
• SMILES: C.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=CCCCCCC(CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C(=O)OCC)CC1C=C.C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C44H55N3O8.C42H51N3O8.C34H39N3O7.C15H26O4.CH4/c1-8-11-12-13-15-20-30(23-39(48)55-43(4,5)6)41(50)47-28-33(25-37(47)40(49)46-44(27-31(44)9-2)42(51)53-10-3)54-38-26-35(29-18-16-14-17-19-29)45-36-24-32(52-7)21-22-34(36)38;1-6-51-40(49)42-25-29(42)18-14-9-7-8-11-17-28(21-37(46)53-41(2,3)4)39(48)45-26-31(23-35(45)38(47)44-42)52-36-24-33(27-15-12-10-13-16-27)43-34-22-30(50-5)19-20-32(34)36;1-7-22-19-34(22,31(39)42-8-2)36-30(38)28-17-24(20-37(28)32(40)44-33(3,4)5)43-29-18-26(21-12-10-9-11-13-21)35-27-16-23(41-6)14-15-25(27)29;1-5-6-7-8-9-10-12(14(17)18)11-13(16)19-15(2,3)4;/h8-9,14,16-19,21-22,24,26,30-31,33,37H,1-2,10-13,15,20,23,25,27-28H2,3-7H3,(H,46,49);10,12-16,18-20,22,24,28-29,31,35H,6-9,11,17,21,23,25-26H2,1-5H3,(H,44,47);7,9-16,18,22,24,28H,1,8,17,19-20H2,2-6H3,(H,36,38);5,12H,1,6-11H2,2-4H3,(H,17,18);1H4/b;18-14-;;;/t30?,31?,33-,37+,44?;28-,29-,31-,35+,42-;22?,24-,28+,34?;12-;/m1111./s1
• InChIKey: MQMXGZINORHMFH-UAFDVMEASA-N
• XLogP: 23.42
• TPSA: 446.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 44
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2367.93
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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 tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid?

The IUPAC name of tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid (CID 159642298) is tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid?

The canonical SMILES for tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid is C.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=CCCCCCC(CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C(=O)OCC)CC1C=C.C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid?

The InChIKey is MQMXGZINORHMFH-UAFDVMEASA-N. The full InChI is InChI=1S/C44H55N3O8.C42H51N3O8.C34H39N3O7.C15H26O4.CH4/c1-8-11-12-13-15-20-30(23-39(48)55-43(4,5)6)41(50)47-28-33(25-37(47)40(49)46-44(27-31(44)9-2)42(51)53-10-3)54-38-26-35(29-18-16-14-17-19-29)45-36-24-32(52-7)21-22-34(36)38;1-6-51-40(49)42-25-29(42)18-14-9-7-8-11-17-28(21-37(46)53-41(2,3)4)39(48)45-26-31(23-35(45)38(47)44-42)52-36-24-33(27-15-12-10-13-16-27)43-34-22-30(50-5)19-20-32(34)36;1-7-22-19-34(22,31(39)42-8-2)36-30(38)28-17-24(20-37(28)32(40)44-33(3,4)5)43-29-18-26(21-12-10-9-11-13-21)35-27-16-23(41-6)14-15-25(27)29;1-5-6-7-8-9-10-12(14(17)18)11-13(16)19-15(2,3)4;/h8-9,14,16-19,21-22,24,26,30-31,33,37H,1-2,10-13,15,20,23,25,27-28H2,3-7H3,(H,46,49);10,12-16,18-20,22,24,28-29,31,35H,6-9,11,17,21,23,25-26H2,1-5H3,(H,44,47);7,9-16,18,22,24,28H,1,8,17,19-20H2,2-6H3,(H,36,38);5,12H,1,6-11H2,2-4H3,(H,17,18);1H4/b;18-14-;;;/t30?,31?,33-,37+,44?;28-,29-,31-,35+,42-;22?,24-,28+,34?;12-;/m1111./s1.

What are the key properties of tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid?

tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid has a molecular weight of 2367.93 g/mol, XLogP of 23.42, 44 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid is sourced from PubChem (CID 159642298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).