methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate

C32H42N6O6 — CID 67474223

About methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate

methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate (PubChem CID 67474223) has the molecular formula C32H42N6O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate
• PubChem CID: 67474223
• Molecular Formula: C32H42N6O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.32
• IUPAC Name: methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate
• SMILES: CCOc1nc2nc(n1)Nc1ccc(C(=O)NCCCC(=O)OC)c(c1)OCCCCCCCCOc1ccc(cc1)CN2
• InChI: InChI=1S/C32H42N6O6/c1-3-42-32-37-30-34-22-23-12-15-25(16-13-23)43-19-8-6-4-5-7-9-20-44-27-21-24(35-31(36-30)38-32)14-17-26(27)29(40)33-18-10-11-28(39)41-2/h12-17,21H,3-11,18-20,22H2,1-2H3,(H,33,40)(H2,34,35,36,37,38)
• InChIKey: PTPQQZSEIGNHSH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate?

The IUPAC name of methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate (CID 67474223) is methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate.

What is the SMILES notation for methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate?

The canonical SMILES for methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate is CCOc1nc2nc(n1)Nc1ccc(C(=O)NCCCC(=O)OC)c(c1)OCCCCCCCCOc1ccc(cc1)CN2.

What is the InChIKey of methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate?

The InChIKey is PTPQQZSEIGNHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6/c1-3-42-32-37-30-34-22-23-12-15-25(16-13-23)43-19-8-6-4-5-7-9-20-44-27-21-24(35-31(36-30)38-32)14-17-26(27)29(40)33-18-10-11-28(39)41-2/h12-17,21H,3-11,18-20,22H2,1-2H3,(H,33,40)(H2,34,35,36,37,38).

What are the key properties of methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate?

methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate has a molecular weight of 606.72 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate is sourced from PubChem (CID 67474223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).