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

C38H39N7O3S2 — CID 144971026

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

methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 144971026) has the molecular formula C38H39N7O3S2 and a molecular weight of 705.91 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 144971026
• Molecular Formula: C38H39N7O3S2
• Molecular Weight: 705.91 g/mol
• Exact Mass: 705.26
• IUPAC Name: methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4c(-c5ccc6nc(C7C=CCN7C)[nH]c6c5)csc34)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C38H39N7O3S2/c1-21(2)32(43-38(47)48-4)37(46)45-16-6-8-31(45)35-39-18-29(42-35)23-11-9-22(10-12-23)25-19-49-34-26(20-50-33(25)34)24-13-14-27-28(17-24)41-36(40-27)30-7-5-15-44(30)3/h5,7,9-14,17-21,30-32H,6,8,15-16H2,1-4H3,(H,39,42)(H,40,41)(H,43,47)
• InChIKey: UQZDOSHXISNZOM-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 119.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.91
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
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 methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 144971026) is methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4c(-c5ccc6nc(C7C=CCN7C)[nH]c6c5)csc34)cc2)[nH]1)C(C)C.

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

The InChIKey is UQZDOSHXISNZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O3S2/c1-21(2)32(43-38(47)48-4)37(46)45-16-6-8-31(45)35-39-18-29(42-35)23-11-9-22(10-12-23)25-19-49-34-26(20-50-33(25)34)24-13-14-27-28(17-24)41-36(40-27)30-7-5-15-44(30)3/h5,7,9-14,17-21,30-32H,6,8,15-16H2,1-4H3,(H,39,42)(H,40,41)(H,43,47).

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

methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 705.91 g/mol, XLogP of 8.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[5-[4-[6-[2-(1-methyl-2,5-dihydropyrrol-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144971026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).