2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C45H50N8O4S2 — CID 163458783

About 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 163458783) has the molecular formula C45H50N8O4S2 and a molecular weight of 831.08 g/mol. Its IUPAC name is 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 163458783
• Molecular Formula: C45H50N8O4S2
• Molecular Weight: 831.08 g/mol
• Exact Mass: 830.34
• IUPAC Name: 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: C=C(NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3sc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=C)OC)c6ccccc6)[nH]5)cc4)cc3s2)[nH]1)C(C)C)OC
• InChI: InChI=1S/C45H50N8O4S2/c1-26(2)40(48-27(3)56-5)44(54)52-20-10-15-35(52)43-47-25-33(51-43)37-23-39-38(59-37)22-36(58-39)30-18-16-29(17-19-30)32-24-46-42(50-32)34-14-11-21-53(34)45(55)41(49-28(4)57-6)31-12-8-7-9-13-31/h7-9,12-13,16-19,22-26,34-35,40-41,48-49H,3-4,10-11,14-15,20-21H2,1-2,5-6H3,(H,46,50)(H,47,51)/t34-,35-,40?,41+/m0/s1
• InChIKey: BMUDTPNRNUFSCX-FFNITWJXSA-N
• XLogP: 8.92
• TPSA: 140.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.08
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 163458783) is 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is C=C(NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3sc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=C)OC)c6ccccc6)[nH]5)cc4)cc3s2)[nH]1)C(C)C)OC.

What is the InChIKey of 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is BMUDTPNRNUFSCX-FFNITWJXSA-N. The full InChI is InChI=1S/C45H50N8O4S2/c1-26(2)40(48-27(3)56-5)44(54)52-20-10-15-35(52)43-47-25-33(51-43)37-23-39-38(59-37)22-36(58-39)30-18-16-29(17-19-30)32-24-46-42(50-32)34-14-11-21-53(34)45(55)41(49-28(4)57-6)31-12-8-7-9-13-31/h7-9,12-13,16-19,22-26,34-35,40-41,48-49H,3-4,10-11,14-15,20-21H2,1-2,5-6H3,(H,46,50)(H,47,51)/t34-,35-,40?,41+/m0/s1.

What are the key properties of 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 831.08 g/mol, XLogP of 8.92, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methoxyethenylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(1-methoxyethenylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 163458783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).