N-(2-amino-2-iminoethyl)-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-carboxamide

C29H38N8O4 — CID 67474228

About N-(2-amino-2-iminoethyl)-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-carboxamide

N-(2-amino-2-iminoethyl)-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-carboxamide (PubChem CID 67474228) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-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-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-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-carboxamide
• PubChem CID: 67474228
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: N-(2-amino-2-iminoethyl)-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-carboxamide
• SMILES: [H]/N=C(\N)CNC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC)n1)N2
• InChI: InChI=1S/C29H38N8O4/c1-2-39-29-36-27-33-18-20-9-12-22(13-10-20)40-15-7-5-3-4-6-8-16-41-24-17-21(34-28(35-27)37-29)11-14-23(24)26(38)32-19-25(30)31/h9-14,17H,2-8,15-16,18-19H2,1H3,(H3,30,31)(H,32,38)(H2,33,34,35,36,37)
• InChIKey: BMHADNKVYOGBBE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 169.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-iminoethyl)-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-carboxamide?

The IUPAC name of N-(2-amino-2-iminoethyl)-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-carboxamide (CID 67474228) is N-(2-amino-2-iminoethyl)-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-carboxamide.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-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-carboxamide?

The canonical SMILES for N-(2-amino-2-iminoethyl)-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-carboxamide is [H]/N=C(\N)CNC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC)n1)N2.

What is the InChIKey of N-(2-amino-2-iminoethyl)-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-carboxamide?

The InChIKey is BMHADNKVYOGBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-2-39-29-36-27-33-18-20-9-12-22(13-10-20)40-15-7-5-3-4-6-8-16-41-24-17-21(34-28(35-27)37-29)11-14-23(24)26(38)32-19-25(30)31/h9-14,17H,2-8,15-16,18-19H2,1H3,(H3,30,31)(H,32,38)(H2,33,34,35,36,37).

What are the key properties of N-(2-amino-2-iminoethyl)-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-carboxamide?

N-(2-amino-2-iminoethyl)-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-carboxamide has a molecular weight of 562.68 g/mol, XLogP of 4.40, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-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-carboxamide is sourced from PubChem (CID 67474228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).