trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C43H57N5O8S — CID 134259061

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

trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 134259061) has the molecular formula C43H57N5O8S and a molecular weight of 804.02 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 134259061
• Molecular Formula: C43H57N5O8S
• Molecular Weight: 804.02 g/mol
• Exact Mass: 803.39
• IUPAC Name: trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OC)C[C@H]1C=C
• InChI: InChI=1S/C43H57N5O8S/c1-11-13-14-15-16-17-30(46-41(52)56-42(6,7)8)39(50)48-23-28(20-33(48)37(49)47-43(40(51)54-10)22-27(43)12-2)55-35-21-31(38-45-32(24-57-38)25(3)4)44-36-26(5)34(53-9)19-18-29(35)36/h11-12,18-19,21,24-25,27-28,30,33H,1-2,13-17,20,22-23H2,3-10H3,(H,46,52)(H,47,49)/t27-,28?,30+,33+,43-/m1/s1
• InChIKey: QJFFCWJVXIESSD-SGHVAEHUSA-N
• XLogP: 7.41
• TPSA: 158.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.02
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 134259061) is trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

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

The canonical SMILES for trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OC)C[C@H]1C=C.

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

The InChIKey is QJFFCWJVXIESSD-SGHVAEHUSA-N. The full InChI is InChI=1S/C43H57N5O8S/c1-11-13-14-15-16-17-30(46-41(52)56-42(6,7)8)39(50)48-23-28(20-33(48)37(49)47-43(40(51)54-10)22-27(43)12-2)55-35-21-31(38-45-32(24-57-38)25(3)4)44-36-26(5)34(53-9)19-18-29(35)36/h11-12,18-19,21,24-25,27-28,30,33H,1-2,13-17,20,22-23H2,3-10H3,(H,46,52)(H,47,49)/t27-,28?,30+,33+,43-/m1/s1.

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

trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 804.02 g/mol, XLogP of 7.41, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 134259061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).