N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C36H39N11O7S — CID 160825309

About N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 160825309) has the molecular formula C36H39N11O7S and a molecular weight of 769.84 g/mol. Its IUPAC name is N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 160825309
• Molecular Formula: C36H39N11O7S
• Molecular Weight: 769.84 g/mol
• Exact Mass: 769.28
• IUPAC Name: N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3oc(C)nc3CC)n(C/C=C/Cn3/c(=N/C(=O)c4oc(C)nc4CC)sc4nc(C(N)=O)cnc43)c12
• InChI: InChI=1S/C36H39N11O7S/c1-6-9-14-52-25-16-20(29(37)48)15-23-26(25)46(35(43-23)44-32(50)27-21(7-2)40-18(4)53-27)12-10-11-13-47-31-34(42-24(17-39-31)30(38)49)55-36(47)45-33(51)28-22(8-3)41-19(5)54-28/h10-11,15-17H,6-9,12-14H2,1-5H3,(H2,37,48)(H2,38,49)(H,43,44,50)/b11-10+,45-36-
• InChIKey: SMYHKEXUQSIYKK-YZLXVUBGSA-N
• XLogP: 4.19
• TPSA: 254.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.84
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 160825309) is N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3oc(C)nc3CC)n(C/C=C/Cn3/c(=N/C(=O)c4oc(C)nc4CC)sc4nc(C(N)=O)cnc43)c12.

What is the InChIKey of N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is SMYHKEXUQSIYKK-YZLXVUBGSA-N. The full InChI is InChI=1S/C36H39N11O7S/c1-6-9-14-52-25-16-20(29(37)48)15-23-26(25)46(35(43-23)44-32(50)27-21(7-2)40-18(4)53-27)12-10-11-13-47-31-34(42-24(17-39-31)30(38)49)55-36(47)45-33(51)28-22(8-3)41-19(5)54-28/h10-11,15-17H,6-9,12-14H2,1-5H3,(H2,37,48)(H2,38,49)(H,43,44,50)/b11-10+,45-36-.

What are the key properties of N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 769.84 g/mol, XLogP of 4.19, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-butoxy-5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 160825309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).