tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H47N7O8S — CID 53236214

About tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 53236214) has the molecular formula C35H47N7O8S and a molecular weight of 725.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53236214
• Molecular Formula: C35H47N7O8S
• Molecular Weight: 725.87 g/mol
• Exact Mass: 725.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(-c3ccccc3)nc(OC)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H47N7O8S/c1-9-22-18-35(22,30(45)40-51(47,48)23-15-16-23)39-28(43)25-19-41(26-17-24(36-31(37-26)49-8)21-13-11-10-12-14-21)20-42(25)29(44)27(33(2,3)4)38-32(46)50-34(5,6)7/h9-14,17,22-23,25,27H,1,15-16,18-20H2,2-8H3,(H,38,46)(H,39,43)(H,40,45)/t22-,25+,27-,35-/m1/s1
• InChIKey: WTFZURRTAINKFT-XBEIODRNSA-N
• XLogP: 2.74
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.87
LogP ≤ 5	2.74
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 tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 53236214) is tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(-c3ccccc3)nc(OC)n2)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-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WTFZURRTAINKFT-XBEIODRNSA-N. The full InChI is InChI=1S/C35H47N7O8S/c1-9-22-18-35(22,30(45)40-51(47,48)23-15-16-23)39-28(43)25-19-41(26-17-24(36-31(37-26)49-8)21-13-11-10-12-14-21)20-42(25)29(44)27(33(2,3)4)38-32(46)50-34(5,6)7/h9-14,17,22-23,25,27H,1,15-16,18-20H2,2-8H3,(H,38,46)(H,39,43)(H,40,45)/t22-,25+,27-,35-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 725.87 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53236214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).