tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H49N5O10S — CID 15958680

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 15958680) has the molecular formula C37H49N5O10S and a molecular weight of 755.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 15958680
• Molecular Formula: C37H49N5O10S
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2-c2ccc(C)o2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H49N5O10S/c1-9-22-19-37(22,32(45)41-53(48,49)24-15-16-24)40-30(43)27-18-23(20-42(27)31(44)29(35(3,4)5)39-34(47)52-36(6,7)8)51-33(46)38-26-13-11-10-12-25(26)28-17-14-21(2)50-28/h9-14,17,22-24,27,29H,1,15-16,18-20H2,2-8H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/t22?,23-,27+,29-,37?/m1/s1
• InChIKey: POGNAFVMYMRZPV-SDMXIJJJSA-N
• XLogP: 4.38
• TPSA: 202.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
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 tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 15958680) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2-c2ccc(C)o2)CN1C(=O)[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-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is POGNAFVMYMRZPV-SDMXIJJJSA-N. The full InChI is InChI=1S/C37H49N5O10S/c1-9-22-19-37(22,32(45)41-53(48,49)24-15-16-24)40-30(43)27-18-23(20-42(27)31(44)29(35(3,4)5)39-34(47)52-36(6,7)8)51-33(46)38-26-13-11-10-12-25(26)28-17-14-21(2)50-28/h9-14,17,22-24,27,29H,1,15-16,18-20H2,2-8H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/t22?,23-,27+,29-,37?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 755.89 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 15958680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).