methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C38H48N6O9S — CID 59901260

About methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 59901260) has the molecular formula C38H48N6O9S and a molecular weight of 764.90 g/mol. Its IUPAC name is methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 59901260
• Molecular Formula: C38H48N6O9S
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.32
• IUPAC Name: methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@H]1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C38H48N6O9S/c1-11-21-17-38(21,33(48)51-10)43-31(46)28-15-23(18-44(28)32(47)30(36(3,4)5)42-35(49)53-37(6,7)8)52-29-16-26(27-19-54-34(41-27)39-20(2)45)40-25-14-22(50-9)12-13-24(25)29/h11-14,16,19,21,23,28,30H,1,15,17-18H2,2-10H3,(H,42,49)(H,43,46)(H,39,41,45)/t21-,23?,28?,30+,38?/m0/s1
• InChIKey: FTVOKTPYJZBICV-GFDRLNTNSA-N
• XLogP: 4.85
• TPSA: 187.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.90
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 59901260) is methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@H]1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.

What is the InChIKey of methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is FTVOKTPYJZBICV-GFDRLNTNSA-N. The full InChI is InChI=1S/C38H48N6O9S/c1-11-21-17-38(21,33(48)51-10)43-31(46)28-15-23(18-44(28)32(47)30(36(3,4)5)42-35(49)53-37(6,7)8)52-29-16-26(27-19-54-34(41-27)39-20(2)45)40-25-14-22(50-9)12-13-24(25)29/h11-14,16,19,21,23,28,30H,1,15,17-18H2,2-10H3,(H,42,49)(H,43,46)(H,39,41,45)/t21-,23?,28?,30+,38?/m0/s1.

What are the key properties of methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 764.90 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59901260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).