4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide

C68H100N12O22 — CID 166950861

About 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide

4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide (PubChem CID 166950861) has the molecular formula C68H100N12O22 and a molecular weight of 1437.61 g/mol. Its IUPAC name is 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide
• PubChem CID: 166950861
• Molecular Formula: C68H100N12O22
• Molecular Weight: 1437.61 g/mol
• Exact Mass: 1436.71
• IUPAC Name: 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide
• SMILES: CCCN(CCNC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(N)=O)c(O)c2O)CCN2CCNC(=O)c3ccc(c(O)c3O)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3ccc(c(O)c3O)C(=O)NC(C(C)C)C2)c(O)c1O)CCOCCOCCOC
• InChI: InChI=1S/C68H100N12O22/c1-6-21-77(30-32-99-38-40-101-36-34-97-4)22-15-70-63(91)46-9-10-47(56(84)55(46)83)64(92)72-17-24-78(23-16-71-62(90)45-8-7-44(61(69)89)53(81)54(45)82)28-29-80-27-20-75-67(95)49-12-11-48(57(85)58(49)86)65(93)73-18-25-79(31-33-100-39-41-102-37-35-98-5)26-19-74-66(94)50-13-14-51(60(88)59(50)87)68(96)76-52(42-80)43(2)3/h7-14,43,52,81-88H,6,15-42H2,1-5H3,(H2,69,89)(H,70,91)(H,71,90)(H,72,92)(H,73,93)(H,74,94)(H,75,95)(H,76,96)
• InChIKey: ASBMRZNRSVPZAY-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 476.97 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.61
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	16
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-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide (CID 166950861) is 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide is CCCN(CCNC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(N)=O)c(O)c2O)CCN2CCNC(=O)c3ccc(c(O)c3O)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3ccc(c(O)c3O)C(=O)NC(C(C)C)C2)c(O)c1O)CCOCCOCCOC.

What is the InChIKey of 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide?

The InChIKey is ASBMRZNRSVPZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H100N12O22/c1-6-21-77(30-32-99-38-40-101-36-34-97-4)22-15-70-63(91)46-9-10-47(56(84)55(46)83)64(92)72-17-24-78(23-16-71-62(90)45-8-7-44(61(69)89)53(81)54(45)82)28-29-80-27-20-75-67(95)49-12-11-48(57(85)58(49)86)65(93)73-18-25-79(31-33-100-39-41-102-37-35-98-5)26-19-74-66(94)50-13-14-51(60(88)59(50)87)68(96)76-52(42-80)43(2)3/h7-14,43,52,81-88H,6,15-42H2,1-5H3,(H2,69,89)(H,70,91)(H,71,90)(H,72,92)(H,73,93)(H,74,94)(H,75,95)(H,76,96).

What are the key properties of 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide?

4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide has a molecular weight of 1437.61 g/mol, XLogP of -0.35, 37 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-[[2,3-dihydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-propylamino]ethylcarbamoyl]benzoyl]amino]ethyl-[2-[12,13,25,26-tetrahydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,15,23-tetraoxo-4-propan-2-yl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]amino]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 166950861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).