tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H70N6O8S — CID 123274800

About tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123274800) has the molecular formula C44H70N6O8S and a molecular weight of 843.14 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123274800
• Molecular Formula: C44H70N6O8S
• Molecular Weight: 843.14 g/mol
• Exact Mass: 842.50
• IUPAC Name: tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1CC1(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(O)NS(=O)(=O)C1(CCCC=CCCCCc2cccc3c2[nH]c(=O)n3C(C)C)CC1
• InChI: InChI=1S/C44H70N6O8S/c1-10-31-28-44(31,47-36(51)33-23-19-27-49(33)37(52)35(41(4,5)6)46-40(55)58-42(7,8)9)38(53)48-59(56,57)43(25-26-43)24-17-15-13-11-12-14-16-20-30-21-18-22-32-34(30)45-39(54)50(32)29(2)3/h11,13,18,21-22,29,31,33,35,38,48,53H,10,12,14-17,19-20,23-28H2,1-9H3,(H,45,54)(H,46,55)(H,47,51)
• InChIKey: PMJJNVZZXBWFLL-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 191.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.14
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123274800) is tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1CC1(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(O)NS(=O)(=O)C1(CCCC=CCCCCc2cccc3c2[nH]c(=O)n3C(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PMJJNVZZXBWFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N6O8S/c1-10-31-28-44(31,47-36(51)33-23-19-27-49(33)37(52)35(41(4,5)6)46-40(55)58-42(7,8)9)38(53)48-59(56,57)43(25-26-43)24-17-15-13-11-12-14-16-20-30-21-18-22-32-34(30)45-39(54)50(32)29(2)3/h11,13,18,21-22,29,31,33,35,38,48,53H,10,12,14-17,19-20,23-28H2,1-9H3,(H,45,54)(H,46,55)(H,47,51).

What are the key properties of tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 843.14 g/mol, XLogP of 6.34, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123274800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).