tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C46H54N6O9S — CID 91343435

About tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]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-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91343435) has the molecular formula C46H54N6O9S and a molecular weight of 867.04 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]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-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91343435
• Molecular Formula: C46H54N6O9S
• Molecular Weight: 867.04 g/mol
• Exact Mass: 866.37
• IUPAC Name: tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCC[C@](C)(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#N)cc1
• InChI: InChI=1S/C46H54N6O9S/c1-10-11-23-46(8,42(55)51-62(57,58)33-20-17-29(27-47)18-21-33)50-40(53)37-25-32(28-52(37)41(54)39(44(2,3)4)49-43(56)61-45(5,6)7)60-38-26-35(30-15-13-12-14-16-30)48-36-24-31(59-9)19-22-34(36)38/h10,12-22,24,26,32,37,39H,1,11,23,25,28H2,2-9H3,(H,49,56)(H,50,53)(H,51,55)/t32-,37+,39?,46+/m1/s1
• InChIKey: KILFLEDTHWZBLJ-KORYRHHJSA-N
• XLogP: 6.42
• TPSA: 206.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.04
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]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-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91343435) is tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]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-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]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-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCC[C@](C)(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#N)cc1.

What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KILFLEDTHWZBLJ-KORYRHHJSA-N. The full InChI is InChI=1S/C46H54N6O9S/c1-10-11-23-46(8,42(55)51-62(57,58)33-20-17-29(27-47)18-21-33)50-40(53)37-25-32(28-52(37)41(54)39(44(2,3)4)49-43(56)61-45(5,6)7)60-38-26-35(30-15-13-12-14-16-30)48-36-24-31(59-9)19-22-34(36)38/h10,12-22,24,26,32,37,39H,1,11,23,25,28H2,2-9H3,(H,49,56)(H,50,53)(H,51,55)/t32-,37+,39?,46+/m1/s1.

What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]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-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 867.04 g/mol, XLogP of 6.42, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S,4R)-2-[[(2S)-1-[(4-cyanophenyl)sulfonylamino]-2-methyl-1-oxohex-5-en-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91343435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).