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

C31H38N4O5S — CID 68658568

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

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 68658568) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 68658568
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@H]1NC[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]1C)C(=O)OCC
• InChI: InChI=1S/C31H38N4O5S/c1-8-19-13-31(19,30(37)39-9-2)35-28(36)27-18(6)25(14-32-27)40-24-12-21(29-34-22(15-41-29)16(3)4)33-26-17(5)23(38-7)11-10-20(24)26/h8,10-12,15-16,18-19,25,27,32H,1,9,13-14H2,2-7H3,(H,35,36)/t18-,19-,25+,27+,31-/m1/s1
• InChIKey: UHGSOJWJSVMISK-QZYDSJEXSA-N
• XLogP: 4.78
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 68658568) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1NC[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]1C)C(=O)OCC.

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

The InChIKey is UHGSOJWJSVMISK-QZYDSJEXSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-8-19-13-31(19,30(37)39-9-2)35-28(36)27-18(6)25(14-32-27)40-24-12-21(29-34-22(15-41-29)16(3)4)33-26-17(5)23(38-7)11-10-20(24)26/h8,10-12,15-16,18-19,25,27,32H,1,9,13-14H2,2-7H3,(H,35,36)/t18-,19-,25+,27+,31-/m1/s1.

What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 578.74 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 68658568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).