3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H41F3N8O8S — CID 46182185

About 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 46182185) has the molecular formula C32H41F3N8O8S and a molecular weight of 754.79 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46182185
• Molecular Formula: C32H41F3N8O8S
• Molecular Weight: 754.79 g/mol
• Exact Mass: 754.27
• IUPAC Name: 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-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](n2nnc(-c3ccc(OC)cc3)n2)CN1C(=O)[C@@H](NC(=O)OCCC(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H41F3N8O8S/c1-6-19-16-31(19,28(46)40-52(48,49)22-11-12-22)37-26(44)23-15-20(43-39-25(38-41-43)18-7-9-21(50-5)10-8-18)17-42(23)27(45)24(30(2,3)4)36-29(47)51-14-13-32(33,34)35/h6-10,19-20,22-24H,1,11-17H2,2-5H3,(H,36,47)(H,37,44)(H,40,46)/t19-,20-,23+,24-,31-/m1/s1
• InChIKey: WKQJIIMUQDYKQO-XOEQMREGSA-N
• XLogP: 2.25
• TPSA: 203.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 46182185) is 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-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](n2nnc(-c3ccc(OC)cc3)n2)CN1C(=O)[C@@H](NC(=O)OCCC(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WKQJIIMUQDYKQO-XOEQMREGSA-N. The full InChI is InChI=1S/C32H41F3N8O8S/c1-6-19-16-31(19,28(46)40-52(48,49)22-11-12-22)37-26(44)23-15-20(43-39-25(38-41-43)18-7-9-21(50-5)10-8-18)17-42(23)27(45)24(30(2,3)4)36-29(47)51-14-13-32(33,34)35/h6-10,19-20,22-24H,1,11-17H2,2-5H3,(H,36,47)(H,37,44)(H,40,46)/t19-,20-,23+,24-,31-/m1/s1.

What are the key properties of 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 754.79 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46182185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).