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

C33H34N8O4S2 — CID 155053422

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

methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate (PubChem CID 155053422) has the molecular formula C33H34N8O4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 155053422
• Molecular Formula: C33H34N8O4S2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.21
• IUPAC Name: methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
• SMILES: CNCC(=O)N1CCCC1c1ncc(-c2csc3c(-c4ccc(-c5cnc(C6C=CCN6C(=O)CNC(=O)OC)[nH]5)cc4)csc23)[nH]1
• InChI: InChI=1S/C33H34N8O4S2/c1-34-15-27(42)40-11-3-6-26(40)32-36-14-24(39-32)22-18-47-29-21(17-46-30(22)29)19-7-9-20(10-8-19)23-13-35-31(38-23)25-5-4-12-41(25)28(43)16-37-33(44)45-2/h4-5,7-10,13-14,17-18,25-26,34H,3,6,11-12,15-16H2,1-2H3,(H,35,38)(H,36,39)(H,37,44)
• InChIKey: DFRIYTSKDGWQNY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	5.09
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-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate (CID 155053422) is methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate is CNCC(=O)N1CCCC1c1ncc(-c2csc3c(-c4ccc(-c5cnc(C6C=CCN6C(=O)CNC(=O)OC)[nH]5)cc4)csc23)[nH]1.

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

The InChIKey is DFRIYTSKDGWQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O4S2/c1-34-15-27(42)40-11-3-6-26(40)32-36-14-24(39-32)22-18-47-29-21(17-46-30(22)29)19-7-9-20(10-8-19)23-13-35-31(38-23)25-5-4-12-41(25)28(43)16-37-33(44)45-2/h4-5,7-10,13-14,17-18,25-26,34H,3,6,11-12,15-16H2,1-2H3,(H,35,38)(H,36,39)(H,37,44).

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

methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate has a molecular weight of 670.82 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[6-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 155053422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).