pyrazin-2-yl 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

C33H40N10O8S — CID 46182227

About pyrazin-2-yl 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

pyrazin-2-yl 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 46182227) has the molecular formula C33H40N10O8S and a molecular weight of 736.81 g/mol. Its IUPAC name is pyrazin-2-yl 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: pyrazin-2-yl 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: 46182227
• Molecular Formula: C33H40N10O8S
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.28
• IUPAC Name: pyrazin-2-yl 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)Oc1cnccn1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H40N10O8S/c1-6-20-16-33(20,30(46)40-52(48,49)23-11-12-23)37-28(44)24-15-21(43-39-27(38-41-43)19-7-9-22(50-5)10-8-19)18-42(24)29(45)26(32(2,3)4)36-31(47)51-25-17-34-13-14-35-25/h6-10,13-14,17,20-21,23-24,26H,1,11-12,15-16,18H2,2-5H3,(H,36,47)(H,37,44)(H,40,46)/t20-,21-,24+,26-,33-/m1/s1
• InChIKey: OXUBRDQIJJMFRB-OHBLHEPMSA-N
• XLogP: 1.15
• TPSA: 229.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl 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 pyrazin-2-yl 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 46182227) is pyrazin-2-yl 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 pyrazin-2-yl 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 pyrazin-2-yl 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)Oc1cnccn1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of pyrazin-2-yl 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 OXUBRDQIJJMFRB-OHBLHEPMSA-N. The full InChI is InChI=1S/C33H40N10O8S/c1-6-20-16-33(20,30(46)40-52(48,49)23-11-12-23)37-28(44)24-15-21(43-39-27(38-41-43)19-7-9-22(50-5)10-8-19)18-42(24)29(45)26(32(2,3)4)36-31(47)51-25-17-34-13-14-35-25/h6-10,13-14,17,20-21,23-24,26H,1,11-12,15-16,18H2,2-5H3,(H,36,47)(H,37,44)(H,40,46)/t20-,21-,24+,26-,33-/m1/s1.

What are the key properties of pyrazin-2-yl 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?

pyrazin-2-yl 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 736.81 g/mol, XLogP of 1.15, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for pyrazin-2-yl 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 46182227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).