tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C47H54N6O10S2 — CID 20767993

About tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20767993) has the molecular formula C47H54N6O10S2 and a molecular weight of 927.11 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20767993
• Molecular Formula: C47H54N6O10S2
• Molecular Weight: 927.11 g/mol
• Exact Mass: 926.33
• IUPAC Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1nc2ccc(OCC)cc2s1
• InChI: InChI=1S/C47H54N6O10S2/c1-10-28-25-47(28,42(56)52-65(58,59)44-49-33-20-18-30(61-11-2)23-38(33)64-44)51-40(54)36-22-31(26-53(36)41(55)39(45(3,4)5)50-43(57)63-46(6,7)8)62-37-24-34(27-15-13-12-14-16-27)48-35-21-29(60-9)17-19-32(35)37/h10,12-21,23-24,28,31,36,39H,1,11,22,25-26H2,2-9H3,(H,50,57)(H,51,54)(H,52,56)
• InChIKey: SHCCSNBNZNLZSE-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.11
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20767993) is tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1nc2ccc(OCC)cc2s1.

What is the InChIKey of tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SHCCSNBNZNLZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N6O10S2/c1-10-28-25-47(28,42(56)52-65(58,59)44-49-33-20-18-30(61-11-2)23-38(33)64-44)51-40(54)36-22-31(26-53(36)41(55)39(45(3,4)5)50-43(57)63-46(6,7)8)62-37-24-34(27-15-13-12-14-16-27)48-35-21-29(60-9)17-19-32(35)37/h10,12-21,23-24,28,31,36,39H,1,11,22,25-26H2,2-9H3,(H,50,57)(H,51,54)(H,52,56).

What are the key properties of tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 927.11 g/mol, XLogP of 6.77, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20767993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).