tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C45H67N7O8S2 — CID 123753934

About tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123753934) has the molecular formula C45H67N7O8S2 and a molecular weight of 898.21 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 123753934
• Molecular Formula: C45H67N7O8S2
• Molecular Weight: 898.21 g/mol
• Exact Mass: 897.45
• IUPAC Name: tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCC1CC1(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CC(C)CCCCCc2sc(-c3cccc4c3[nH]c(=O)n4C(C)C)nc2C(C)C)CC1
• InChI: InChI=1S/C45H67N7O8S2/c1-10-30-25-45(30,49-38(54)33-19-15-23-51(33)35(53)26-46-42(57)60-43(7,8)9)40(55)50-62(58,59)44(21-22-44)24-29(6)16-12-11-13-20-34-36(27(2)3)47-39(61-34)31-17-14-18-32-37(31)48-41(56)52(32)28(4)5/h14,17-18,27-30,33H,10-13,15-16,19-26H2,1-9H3,(H,46,57)(H,48,56)(H,49,54)(H,50,55)
• InChIKey: FQKWRLZKCHUISI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 201.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.21
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123753934) is tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCC1CC1(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CC(C)CCCCCc2sc(-c3cccc4c3[nH]c(=O)n4C(C)C)nc2C(C)C)CC1.

What is the InChIKey of tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is FQKWRLZKCHUISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N7O8S2/c1-10-30-25-45(30,49-38(54)33-19-15-23-51(33)35(53)26-46-42(57)60-43(7,8)9)40(55)50-62(58,59)44(21-22-44)24-29(6)16-12-11-13-20-34-36(27(2)3)47-39(61-34)31-17-14-18-32-37(31)48-41(56)52(32)28(4)5/h14,17-18,27-30,33H,10-13,15-16,19-26H2,1-9H3,(H,46,57)(H,48,56)(H,49,54)(H,50,55).

What are the key properties of tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 898.21 g/mol, XLogP of 7.07, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[2-ethyl-1-[[1-[2-methyl-7-[2-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]heptyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123753934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).