4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide

C65H96N12O22 — CID 166950862

About 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide

4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide (PubChem CID 166950862) has the molecular formula C65H96N12O22 and a molecular weight of 1397.54 g/mol. Its IUPAC name is 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide
• PubChem CID: 166950862
• Molecular Formula: C65H96N12O22
• Molecular Weight: 1397.54 g/mol
• Exact Mass: 1396.68
• IUPAC Name: 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide
• SMILES: CCNC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCNCCNCCNC(=O)c3ccc(C(=O)NCCN(CCNC(=O)c4ccc(C(=O)NC(C)C)c(O)c4O)CCOCCOCCOC)c(O)c3O)c(O)c2O)CCOCCOCCOC)c(O)c1O
• InChI: InChI=1S/C65H96N12O22/c1-6-68-58(86)42-7-8-45(53(81)50(42)78)61(89)71-21-25-76(29-31-96-37-39-98-35-33-94-4)26-22-72-62(90)46-11-9-43(51(79)54(46)82)59(87)69-19-17-66-15-16-67-18-20-70-60(88)44-10-12-47(55(83)52(44)80)63(91)73-23-27-77(30-32-97-38-40-99-36-34-95-5)28-24-74-64(92)48-13-14-49(57(85)56(48)84)65(93)75-41(2)3/h7-14,41,66-67,78-85H,6,15-40H2,1-5H3,(H,68,86)(H,69,87)(H,70,88)(H,71,89)(H,72,90)(H,73,91)(H,74,92)(H,75,93)
• InChIKey: HQIQROODANUOTN-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 480.56 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.54
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide (CID 166950862) is 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide is CCNC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCNCCNCCNC(=O)c3ccc(C(=O)NCCN(CCNC(=O)c4ccc(C(=O)NC(C)C)c(O)c4O)CCOCCOCCOC)c(O)c3O)c(O)c2O)CCOCCOCCOC)c(O)c1O.

What is the InChIKey of 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide?

The InChIKey is HQIQROODANUOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H96N12O22/c1-6-68-58(86)42-7-8-45(53(81)50(42)78)61(89)71-21-25-76(29-31-96-37-39-98-35-33-94-4)26-22-72-62(90)46-11-9-43(51(79)54(46)82)59(87)69-19-17-66-15-16-67-18-20-70-60(88)44-10-12-47(55(83)52(44)80)63(91)73-23-27-77(30-32-97-38-40-99-36-34-95-5)28-24-74-64(92)48-13-14-49(57(85)56(48)84)65(93)75-41(2)3/h7-14,41,66-67,78-85H,6,15-40H2,1-5H3,(H,68,86)(H,69,87)(H,70,88)(H,71,89)(H,72,90)(H,73,91)(H,74,92)(H,75,93).

What are the key properties of 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide?

4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide has a molecular weight of 1397.54 g/mol, XLogP of -1.16, 49 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[[2,3-dihydroxy-4-(propan-2-ylcarbamoyl)benzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethylamino]ethylamino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]-1-N-ethyl-2,3-dihydroxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 166950862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).