oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate

C38H49N5O8S — CID 25164488

About oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate

oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate (PubChem CID 25164488) has the molecular formula C38H49N5O8S and a molecular weight of 735.90 g/mol. Its IUPAC name is oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate
• PubChem CID: 25164488
• Molecular Formula: C38H49N5O8S
• Molecular Weight: 735.90 g/mol
• Exact Mass: 735.33
• IUPAC Name: oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2Cc3cccc4cccc(c34)C2)CN1C(=O)[C@@H](NCC(=O)OC1CCOC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H49N5O8S/c1-5-26-17-38(26,36(47)41-52(48,49)29-12-13-29)40-34(45)30-16-27(42-19-24-10-6-8-23-9-7-11-25(20-42)32(23)24)21-43(30)35(46)33(37(2,3)4)39-18-31(44)51-28-14-15-50-22-28/h5-11,26-30,33,39H,1,12-22H2,2-4H3,(H,40,45)(H,41,47)/t26-,27-,28?,30+,33-,38-/m1/s1
• InChIKey: UBSBXDKNWNLYNN-BMNDADSGSA-N
• XLogP: 2.13
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.90
LogP ≤ 5	2.13
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 oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

The IUPAC name of oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate (CID 25164488) is oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate.

What is the SMILES notation for oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

The canonical SMILES for oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2Cc3cccc4cccc(c34)C2)CN1C(=O)[C@@H](NCC(=O)OC1CCOC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

The InChIKey is UBSBXDKNWNLYNN-BMNDADSGSA-N. The full InChI is InChI=1S/C38H49N5O8S/c1-5-26-17-38(26,36(47)41-52(48,49)29-12-13-29)40-34(45)30-16-27(42-19-24-10-6-8-23-9-7-11-25(20-42)32(23)24)21-43(30)35(46)33(37(2,3)4)39-18-31(44)51-28-14-15-50-22-28/h5-11,26-30,33,39H,1,12-22H2,2-4H3,(H,40,45)(H,41,47)/t26-,27-,28?,30+,33-,38-/m1/s1.

What are the key properties of oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate has a molecular weight of 735.90 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 25164488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).