trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C36H43BrN6O9 — CID 135912258

About trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 135912258) has the molecular formula C36H43BrN6O9 and a molecular weight of 783.68 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 135912258
• Molecular Formula: C36H43BrN6O9
• Molecular Weight: 783.68 g/mol
• Exact Mass: 782.23
• IUPAC Name: trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)C=[N+]=[N-])nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C36H43BrN6O9/c1-7-19-16-36(19,33(47)50-6)42-31(45)24-14-21(18-43(24)32(46)30(35(2,3)4)41-34(48)52-20-10-8-9-11-20)51-27-15-23(25(44)17-39-38)40-29-22(27)12-13-26(49-5)28(29)37/h7,12-13,15,17,19-21,24,30H,1,8-11,14,16,18H2,2-6H3,(H,41,48)(H,42,45)/t19-,21-,24+,30-,36-/m1/s1
• InChIKey: ZIHOOXONFQIRNY-RRZCTFDUSA-N
• XLogP: 4.15
• TPSA: 198.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 135912258) is trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)C=[N+]=[N-])nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.

What is the InChIKey of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is ZIHOOXONFQIRNY-RRZCTFDUSA-N. The full InChI is InChI=1S/C36H43BrN6O9/c1-7-19-16-36(19,33(47)50-6)42-31(45)24-14-21(18-43(24)32(46)30(35(2,3)4)41-34(48)52-20-10-8-9-11-20)51-27-15-23(25(44)17-39-38)40-29-22(27)12-13-26(49-5)28(29)37/h7,12-13,15,17,19-21,24,30H,1,8-11,14,16,18H2,2-6H3,(H,41,48)(H,42,45)/t19-,21-,24+,30-,36-/m1/s1.

What are the key properties of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 783.68 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 135912258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).