1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

C50H68N14O11 — CID 178181185

About 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (PubChem CID 178181185) has the molecular formula C50H68N14O11 and a molecular weight of 1041.18 g/mol. Its IUPAC name is 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
• PubChem CID: 178181185
• Molecular Formula: C50H68N14O11
• Molecular Weight: 1041.18 g/mol
• Exact Mass: 1040.52
• IUPAC Name: 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
• SMILES: CCOCCOCCOCC(NC(=O)COC(CCn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21)CCn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21)OCCC(N)=O
• InChI: InChI=1S/C50H68N14O11/c1-8-63-40(25-31(4)57-63)47(69)55-49-59(6)38-27-33(45(52)67)11-13-36(38)61(49)18-15-35(75-29-43(66)54-44(74-20-17-42(51)65)30-73-24-23-72-22-21-71-10-3)16-19-62-37-14-12-34(46(53)68)28-39(37)60(7)50(62)56-48(70)41-26-32(5)58-64(41)9-2/h11-14,25-28,35,44H,8-10,15-24,29-30H2,1-7H3,(H2,51,65)(H2,52,67)(H2,53,68)(H,54,66)/b55-49+,56-50+
• InChIKey: WRVZGFDNWMNPQC-XZWOLSSUSA-N
• XLogP: 1.27
• TPSA: 318.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.18
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (CID 178181185) is 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is CCOCCOCCOCC(NC(=O)COC(CCn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21)CCn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21)OCCC(N)=O.

What is the InChIKey of 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The InChIKey is WRVZGFDNWMNPQC-XZWOLSSUSA-N. The full InChI is InChI=1S/C50H68N14O11/c1-8-63-40(25-31(4)57-63)47(69)55-49-59(6)38-27-33(45(52)67)11-13-36(38)61(49)18-15-35(75-29-43(66)54-44(74-20-17-42(51)65)30-73-24-23-72-22-21-71-10-3)16-19-62-37-14-12-34(46(53)68)28-39(37)60(7)50(62)56-48(70)41-26-32(5)58-64(41)9-2/h11-14,25-28,35,44H,8-10,15-24,29-30H2,1-7H3,(H2,51,65)(H2,52,67)(H2,53,68)(H,54,66)/b55-49+,56-50+.

What are the key properties of 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide has a molecular weight of 1041.18 g/mol, XLogP of 1.27, 29 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[1-(3-amino-3-oxopropoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]-2-oxoethoxy]-5-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]pentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 178181185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).