tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C48H59N5O9S — CID 90970625

About tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 90970625) has the molecular formula C48H59N5O9S and a molecular weight of 882.09 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90970625
• Molecular Formula: C48H59N5O9S
• Molecular Weight: 882.09 g/mol
• Exact Mass: 881.40
• IUPAC Name: tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C48H59N5O9S/c1-12-30-27-48(30,43(56)52-63(58,59)34-21-18-31(19-22-34)45(2,3)4)51-41(54)38-25-33(28-53(38)42(55)40(46(5,6)7)50-44(57)62-47(8,9)10)61-39-26-36(29-16-14-13-15-17-29)49-37-24-32(60-11)20-23-35(37)39/h12-24,26,30,33,38,40H,1,25,27-28H2,2-11H3,(H,50,57)(H,51,54)(H,52,56)/t30?,33-,38+,40?,48-/m1/s1
• InChIKey: PDFJGXMKFKLKIS-XOLFTZHBSA-N
• XLogP: 7.06
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.09
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
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 tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 90970625) is tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PDFJGXMKFKLKIS-XOLFTZHBSA-N. The full InChI is InChI=1S/C48H59N5O9S/c1-12-30-27-48(30,43(56)52-63(58,59)34-21-18-31(19-22-34)45(2,3)4)51-41(54)38-25-33(28-53(38)42(55)40(46(5,6)7)50-44(57)62-47(8,9)10)61-39-26-36(29-16-14-13-15-17-29)49-37-24-32(60-11)20-23-35(37)39/h12-24,26,30,33,38,40H,1,25,27-28H2,2-11H3,(H,50,57)(H,51,54)(H,52,56)/t30?,33-,38+,40?,48-/m1/s1.

What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 882.09 g/mol, XLogP of 7.06, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90970625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).