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

C39H50N6O10S — CID 58632078

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

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58632078) has the molecular formula C39H50N6O10S and a molecular weight of 794.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]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-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58632078
• Molecular Formula: C39H50N6O10S
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.33
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2/C(=N/O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H50N6O10S/c1-8-24-21-39(24,34(48)44-56(52,53)26-18-19-26)42-32(46)29-20-25(22-45(29)33(47)31(37(2,3)4)41-36(50)55-38(5,6)7)54-35(49)40-28-17-13-12-16-27(28)30(43-51)23-14-10-9-11-15-23/h8-17,24-26,29,31,51H,1,18-22H2,2-7H3,(H,40,49)(H,41,50)(H,42,46)(H,44,48)/b43-30+/t24?,25-,29+,31-,39-/m1/s1
• InChIKey: LEJRZMYLMFNZMY-SQXSDEDTSA-N
• XLogP: 4.04
• TPSA: 221.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]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-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58632078) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]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-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]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-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2/C(=N/O)c2ccccc2)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-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LEJRZMYLMFNZMY-SQXSDEDTSA-N. The full InChI is InChI=1S/C39H50N6O10S/c1-8-24-21-39(24,34(48)44-56(52,53)26-18-19-26)42-32(46)29-20-25(22-45(29)33(47)31(37(2,3)4)41-36(50)55-38(5,6)7)54-35(49)40-28-17-13-12-16-27(28)30(43-51)23-14-10-9-11-15-23/h8-17,24-26,29,31,51H,1,18-22H2,2-7H3,(H,40,49)(H,41,50)(H,42,46)(H,44,48)/b43-30+/t24?,25-,29+,31-,39-/m1/s1.

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

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 794.93 g/mol, XLogP of 4.04, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58632078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).