trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C66H81N9O11S2 — CID 158028138

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 158028138) has the molecular formula C66H81N9O11S2 and a molecular weight of 1240.56 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 158028138
• Molecular Formula: C66H81N9O11S2
• Molecular Weight: 1240.56 g/mol
• Exact Mass: 1239.55
• IUPAC Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCCCCCNC(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)CN1)C(=O)OCC
• InChI: InChI=1S/C37H47N5O6S.C29H34N4O5S/c1-7-10-11-12-13-16-38-36(45)42-21-26(18-31(42)33(43)41-37(20-24(37)8-2)35(44)47-9-3)48-32-19-29(34-40-30(22-49-34)23(4)5)39-28-17-25(46-6)14-15-27(28)32;1-6-17-13-29(17,28(35)37-7-2)33-26(34)22-11-19(14-30-22)38-25-12-23(27-32-24(15-39-27)16(3)4)31-21-10-18(36-5)8-9-20(21)25/h7-8,14-15,17,19,22-24,26,31H,1-2,9-13,16,18,20-21H2,3-6H3,(H,38,45)(H,41,43);6,8-10,12,15-17,19,22,30H,1,7,11,13-14H2,2-5H3,(H,33,34)/t24-,26-,31+,37-;17-,19-,22+,29-/m11/s1
• InChIKey: FGVTWKZHPKEMGT-WXBOROEVSA-N
• XLogP: 10.62
• TPSA: 243.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.56
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 158028138) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCCNC(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)CN1)C(=O)OCC.

What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is FGVTWKZHPKEMGT-WXBOROEVSA-N. The full InChI is InChI=1S/C37H47N5O6S.C29H34N4O5S/c1-7-10-11-12-13-16-38-36(45)42-21-26(18-31(42)33(43)41-37(20-24(37)8-2)35(44)47-9-3)48-32-19-29(34-40-30(22-49-34)23(4)5)39-28-17-25(46-6)14-15-27(28)32;1-6-17-13-29(17,28(35)37-7-2)33-26(34)22-11-19(14-30-22)38-25-12-23(27-32-24(15-39-27)16(3)4)31-21-10-18(36-5)8-9-20(21)25/h7-8,14-15,17,19,22-24,26,31H,1-2,9-13,16,18,20-21H2,3-6H3,(H,38,45)(H,41,43);6,8-10,12,15-17,19,22,30H,1,7,11,13-14H2,2-5H3,(H,33,34)/t24-,26-,31+,37-;17-,19-,22+,29-/m11/s1.

What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 1240.56 g/mol, XLogP of 10.62, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 158028138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).