N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

C43H48N8O7S — CID 70333971

About N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 70333971) has the molecular formula C43H48N8O7S and a molecular weight of 820.97 g/mol. Its IUPAC name is N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 70333971
• Molecular Formula: C43H48N8O7S
• Molecular Weight: 820.97 g/mol
• Exact Mass: 820.34
• IUPAC Name: N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccccc23)CN1C(=O)C(NC(=O)c1cnccn1)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1
• InChI: InChI=1S/C43H48N8O7S/c1-5-28-23-43(28,40(55)50-59(56,57)42(17-18-42)22-26-15-16-26)49-37(53)33-21-29(25-51(33)39(54)34(41(2,3)4)47-36(52)32-24-44-19-20-45-32)58-38-30-13-9-10-14-31(30)46-35(48-38)27-11-7-6-8-12-27/h5-14,19-20,24,26,28-29,33-34H,1,15-18,21-23,25H2,2-4H3,(H,47,52)(H,49,53)(H,50,55)/t28-,29-,33+,34?,43-/m1/s1
• InChIKey: GTZPPABMIJBFNX-MUDPSKRQSA-N
• XLogP: 4.12
• TPSA: 202.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.97
LogP ≤ 5	4.12
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 N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 70333971) is N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccccc23)CN1C(=O)C(NC(=O)c1cnccn1)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.

What is the InChIKey of N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The InChIKey is GTZPPABMIJBFNX-MUDPSKRQSA-N. The full InChI is InChI=1S/C43H48N8O7S/c1-5-28-23-43(28,40(55)50-59(56,57)42(17-18-42)22-26-15-16-26)49-37(53)33-21-29(25-51(33)39(54)34(41(2,3)4)47-36(52)32-24-44-19-20-45-32)58-38-30-13-9-10-14-31(30)46-35(48-38)27-11-7-6-8-12-27/h5-14,19-20,24,26,28-29,33-34H,1,15-18,21-23,25H2,2-4H3,(H,47,52)(H,49,53)(H,50,55)/t28-,29-,33+,34?,43-/m1/s1.

What are the key properties of N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 820.97 g/mol, XLogP of 4.12, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 70333971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).