tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H45N7O7S — CID 25131257

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25131257) has the molecular formula C36H45N7O7S and a molecular weight of 719.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25131257
• Molecular Formula: C36H45N7O7S
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NNC(C)=O
• InChI: InChI=1S/C36H45N7O7S/c1-9-21-18-36(21,32(47)42-41-20(2)44)40-29(45)25-17-22(19-43(25)31(46)28(34(3,4)5)39-33(48)50-35(6,7)8)49-30-27(26-15-12-16-51-26)37-23-13-10-11-14-24(23)38-30/h9-16,21-22,25,28H,1,17-19H2,2-8H3,(H,39,48)(H,40,45)(H,41,44)(H,42,47)/t21-,22-,25+,28-,36+/m1/s1
• InChIKey: RPALSLZIHRMQHJ-IMUNTBDESA-N
• XLogP: 3.87
• TPSA: 180.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25131257) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NNC(C)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RPALSLZIHRMQHJ-IMUNTBDESA-N. The full InChI is InChI=1S/C36H45N7O7S/c1-9-21-18-36(21,32(47)42-41-20(2)44)40-29(45)25-17-22(19-43(25)31(46)28(34(3,4)5)39-33(48)50-35(6,7)8)49-30-27(26-15-12-16-51-26)37-23-13-10-11-14-24(23)38-30/h9-16,21-22,25,28H,1,17-19H2,2-8H3,(H,39,48)(H,40,45)(H,41,44)(H,42,47)/t21-,22-,25+,28-,36+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 719.87 g/mol, XLogP of 3.87, 9 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-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25131257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).