tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

C39H58FN4O8S+ — CID 118088999

About tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (PubChem CID 118088999) has the molecular formula C39H58FN4O8S+ and a molecular weight of 761.98 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
• PubChem CID: 118088999
• Molecular Formula: C39H58FN4O8S+
• Molecular Weight: 761.98 g/mol
• Exact Mass: 761.40
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
• SMILES: CCN(C(C)C)S(=O)(=O)C(=O)c1cc2cc([N+]3(C(=O)C4CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC4)CC[C@@H](C4CCCCC4)[C@H]3C(N)=O)ccc2o1
• InChI: InChI=1S/C39H57FN4O8S/c1-7-43(24(2)3)53(49,50)37(47)33-22-28-21-29(17-18-32(28)51-33)44(20-19-30(34(44)35(41)45)25-11-9-8-10-12-25)36(46)27-15-13-26(14-16-27)31(23-40)42-38(48)52-39(4,5)6/h17-18,21-22,24-27,30-31,34H,7-16,19-20,23H2,1-6H3,(H2-,41,42,45,48)/p+1/t26?,27?,30-,31+,34-,44?/m0/s1
• InChIKey: MOZJKWFSLNZBBM-NIHQCGNVSA-O
• XLogP: 6.59
• TPSA: 166.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.98
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (CID 118088999) is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is CCN(C(C)C)S(=O)(=O)C(=O)c1cc2cc([N+]3(C(=O)C4CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC4)CC[C@@H](C4CCCCC4)[C@H]3C(N)=O)ccc2o1.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

The InChIKey is MOZJKWFSLNZBBM-NIHQCGNVSA-O. The full InChI is InChI=1S/C39H57FN4O8S/c1-7-43(24(2)3)53(49,50)37(47)33-22-28-21-29(17-18-32(28)51-33)44(20-19-30(34(44)35(41)45)25-11-9-8-10-12-25)36(46)27-15-13-26(14-16-27)31(23-40)42-38(48)52-39(4,5)6/h17-18,21-22,24-27,30-31,34H,7-16,19-20,23H2,1-6H3,(H2-,41,42,45,48)/p+1/t26?,27?,30-,31+,34-,44?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate has a molecular weight of 761.98 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-[ethyl(propan-2-yl)sulfamoyl]carbonyl-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is sourced from PubChem (CID 118088999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).