methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H49N5O8S — CID 163592333

About methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163592333) has the molecular formula C36H49N5O8S and a molecular weight of 711.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163592333
• Molecular Formula: C36H49N5O8S
• Molecular Weight: 711.88 g/mol
• Exact Mass: 711.33
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC(CC)C(NC(=O)[C@@H]1CC(CCOc2cccc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H49N5O8S/c1-7-24(8-2)30(33(43)40-50(46,47)26-17-18-26)38-32(42)28-21-23(22-41(28)34(44)31(36(3,4)5)39-35(45)48-6)19-20-49-29-16-12-15-27(37-29)25-13-10-9-11-14-25/h7,9-16,23-24,26,28,30-31H,1,8,17-22H2,2-6H3,(H,38,42)(H,39,45)(H,40,43)/t23?,24?,28-,30?,31+/m0/s1
• InChIKey: GQNXLSZYBPQMCI-FLRAVDOOSA-N
• XLogP: 3.81
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.88
LogP ≤ 5	3.81
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 methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163592333) is methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC(CC)C(NC(=O)[C@@H]1CC(CCOc2cccc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GQNXLSZYBPQMCI-FLRAVDOOSA-N. The full InChI is InChI=1S/C36H49N5O8S/c1-7-24(8-2)30(33(43)40-50(46,47)26-17-18-26)38-32(42)28-21-23(22-41(28)34(44)31(36(3,4)5)39-35(45)48-6)19-20-49-29-16-12-15-27(37-29)25-13-10-9-11-14-25/h7,9-16,23-24,26,28,30-31H,1,8,17-22H2,2-6H3,(H,38,42)(H,39,45)(H,40,43)/t23?,24?,28-,30?,31+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 711.88 g/mol, XLogP of 3.81, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-3-ethyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[2-[(6-phenyl-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163592333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).