trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C59H72N8O10S2 — CID 159351446

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 159351446) has the molecular formula C59H72N8O10S2 and a molecular weight of 1117.40 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 159351446
• Molecular Formula: C59H72N8O10S2
• Molecular Weight: 1117.40 g/mol
• Exact Mass: 1116.48
• IUPAC Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1)C(=O)OCC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1)C(=O)OC
• InChI: InChI=1S/C30H36N4O5S.C29H36N4O5S/c1-7-18-13-30(18,29(36)38-8-2)34-27(35)21-11-19(14-31-21)39-25-12-22(28-33-23(15-40-28)16(3)4)32-26-17(5)24(37-6)10-9-20(25)26;1-7-17-12-29(17,28(35)37-6)33-26(34)20-10-18(13-30-20)38-24-11-21(27-32-22(14-39-27)15(2)3)31-25-16(4)23(36-5)9-8-19(24)25/h7,9-10,12,15-16,18-19,21,31H,1,8,11,13-14H2,2-6H3,(H,34,35);8-9,11,14-15,17-18,20,30H,7,10,12-13H2,1-6H3,(H,33,34)/t18-,19-,21+,30-;17-,18-,20+,29-/m11/s1
• InChIKey: LHJMKHDYLBGVCX-VYQSFHHUSA-N
• XLogP: 8.90
• TPSA: 223.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.40
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 159351446) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1)C(=O)OCC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1)C(=O)OC.

What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is LHJMKHDYLBGVCX-VYQSFHHUSA-N. The full InChI is InChI=1S/C30H36N4O5S.C29H36N4O5S/c1-7-18-13-30(18,29(36)38-8-2)34-27(35)21-11-19(14-31-21)39-25-12-22(28-33-23(15-40-28)16(3)4)32-26-17(5)24(37-6)10-9-20(25)26;1-7-17-12-29(17,28(35)37-6)33-26(34)20-10-18(13-30-20)38-24-11-21(27-32-22(14-39-27)15(2)3)31-25-16(4)23(36-5)9-8-19(24)25/h7,9-10,12,15-16,18-19,21,31H,1,8,11,13-14H2,2-6H3,(H,34,35);8-9,11,14-15,17-18,20,30H,7,10,12-13H2,1-6H3,(H,33,34)/t18-,19-,21+,30-;17-,18-,20+,29-/m11/s1.

What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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 1117.40 g/mol, XLogP of 8.90, 19 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)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-ethyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-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 159351446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).