tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C27H37FN4O8S — CID 70301160

About tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70301160) has the molecular formula C27H37FN4O8S and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70301160
• Molecular Formula: C27H37FN4O8S
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.23
• IUPAC Name: tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(C2C=CC=C(F)C2)CN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C27H37FN4O8S/c1-5-16-12-27(16,23(35)31-41(38,39)19-9-10-19)30-22(34)20-13-26(37,17-7-6-8-18(28)11-17)15-32(20)21(33)14-29-24(36)40-25(2,3)4/h5-8,16-17,19-20,37H,1,9-15H2,2-4H3,(H,29,36)(H,30,34)(H,31,35)/t16-,17?,20+,26+,27-/m1/s1
• InChIKey: XMQSBVSHKKGPAS-OOKLCJJESA-N
• XLogP: 0.94
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70301160) is tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(C2C=CC=C(F)C2)CN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is XMQSBVSHKKGPAS-OOKLCJJESA-N. The full InChI is InChI=1S/C27H37FN4O8S/c1-5-16-12-27(16,23(35)31-41(38,39)19-9-10-19)30-22(34)20-13-26(37,17-7-6-8-18(28)11-17)15-32(20)21(33)14-29-24(36)40-25(2,3)4/h5-8,16-17,19-20,37H,1,9-15H2,2-4H3,(H,29,36)(H,30,34)(H,31,35)/t16-,17?,20+,26+,27-/m1/s1.

What are the key properties of tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 596.68 g/mol, XLogP of 0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70301160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).