methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H43FN8O5S2 — CID 129019095

About methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129019095) has the molecular formula C43H43FN8O5S2 and a molecular weight of 835.00 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129019095
• Molecular Formula: C43H43FN8O5S2
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.28
• IUPAC Name: methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7C=CCN7C(=O)CNC(=O)C7CC7)[nH]6)c(F)c5)csc34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C43H43FN8O5S2/c1-22(2)36(50-43(56)57-3)42(55)52-15-5-7-34(52)40-47-30-13-11-25(17-31(30)48-40)28-21-59-37-27(20-58-38(28)37)24-10-12-26(29(44)16-24)32-18-45-39(49-32)33-6-4-14-51(33)35(53)19-46-41(54)23-8-9-23/h4,6,10-13,16-18,20-23,33-34,36H,5,7-9,14-15,19H2,1-3H3,(H,45,49)(H,46,54)(H,47,48)(H,50,56)
• InChIKey: RRGFRKBSIAKKCF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129019095) is methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7C=CCN7C(=O)CNC(=O)C7CC7)[nH]6)c(F)c5)csc34)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RRGFRKBSIAKKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN8O5S2/c1-22(2)36(50-43(56)57-3)42(55)52-15-5-7-34(52)40-47-30-13-11-25(17-31(30)48-40)28-21-59-37-27(20-58-38(28)37)24-10-12-26(29(44)16-24)32-18-45-39(49-32)33-6-4-14-51(33)35(53)19-46-41(54)23-8-9-23/h4,6,10-13,16-18,20-23,33-34,36H,5,7-9,14-15,19H2,1-3H3,(H,45,49)(H,46,54)(H,47,48)(H,50,56).

What are the key properties of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 835.00 g/mol, XLogP of 7.71, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(cyclopropanecarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129019095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).