1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C37H43BrN6O8S — CID 73101737

About 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 73101737) has the molecular formula C37H43BrN6O8S and a molecular weight of 811.76 g/mol. Its IUPAC name is 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 73101737
• Molecular Formula: C37H43BrN6O8S
• Molecular Weight: 811.76 g/mol
• Exact Mass: 810.20
• IUPAC Name: 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)=O)n3)nc3c(Br)cccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H43BrN6O8S/c1-6-20-16-37(20,33(48)49)43-31(46)27-14-22(17-44(27)32(47)30(36(3,4)5)42-35(50)52-21-10-7-8-11-21)51-28-15-25(26-18-53-34(41-26)39-19(2)45)40-29-23(28)12-9-13-24(29)38/h6,9,12-13,15,18,20-22,27,30H,1,7-8,10-11,14,16-17H2,2-5H3,(H,42,50)(H,43,46)(H,48,49)(H,39,41,45)
• InChIKey: LOSDYUZFPNPHTM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.76
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 73101737) is 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)=O)n3)nc3c(Br)cccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is LOSDYUZFPNPHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43BrN6O8S/c1-6-20-16-37(20,33(48)49)43-31(46)27-14-22(17-44(27)32(47)30(36(3,4)5)42-35(50)52-21-10-7-8-11-21)51-28-15-25(26-18-53-34(41-26)39-19(2)45)40-29-23(28)12-9-13-24(29)38/h6,9,12-13,15,18,20-22,27,30H,1,7-8,10-11,14,16-17H2,2-5H3,(H,42,50)(H,43,46)(H,48,49)(H,39,41,45).

What are the key properties of 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 811.76 g/mol, XLogP of 5.66, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-8-bromoquinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 73101737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).