tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate

C35H48F3N5O7S — CID 129082428

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 129082428) has the molecular formula C35H48F3N5O7S and a molecular weight of 739.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate
• PubChem CID: 129082428
• Molecular Formula: C35H48F3N5O7S
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate
• SMILES: C=CC[C@](C)(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(C(F)(F)F)ccc23)CN1C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H48F3N5O7S/c1-9-15-34(8,30(45)42-51(47,48)23-11-12-23)41-29(44)26-18-22(19-43(26)20-28(32(2,3)4)40-31(46)50-33(5,6)7)49-27-14-16-39-25-17-21(35(36,37)38)10-13-24(25)27/h9-10,13-14,16-17,22-23,26,28H,1,11-12,15,18-20H2,2-8H3,(H,40,46)(H,41,44)(H,42,45)/t22-,26+,28-,34+/m1/s1
• InChIKey: UZZBFFLEKSFMOT-QISUFBSZSA-N
• XLogP: 5.07
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate (CID 129082428) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate is C=CC[C@](C)(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(C(F)(F)F)ccc23)CN1C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate?

The InChIKey is UZZBFFLEKSFMOT-QISUFBSZSA-N. The full InChI is InChI=1S/C35H48F3N5O7S/c1-9-15-34(8,30(45)42-51(47,48)23-11-12-23)41-29(44)26-18-22(19-43(26)20-28(32(2,3)4)40-31(46)50-33(5,6)7)49-27-14-16-39-25-17-21(35(36,37)38)10-13-24(25)27/h9-10,13-14,16-17,22-23,26,28H,1,11-12,15,18-20H2,2-8H3,(H,40,46)(H,41,44)(H,42,45)/t22-,26+,28-,34+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 739.86 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 129082428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).