2-[(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]acetic acid

C29H36N6O6 — CID 67474230

About 2-[(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]acetic acid

2-[(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]acetic acid (PubChem CID 67474230) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[(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]acetic acid.

Molecular Properties

• Compound Name: 2-[(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]acetic acid
• PubChem CID: 67474230
• Molecular Formula: C29H36N6O6
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-[(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]acetic acid
• SMILES: CCOc1nc2nc(n1)Nc1ccc(C(=O)NCC(=O)O)c(c1)OCCCCCCCCOc1ccc(cc1)CN2
• InChI: InChI=1S/C29H36N6O6/c1-2-39-29-34-27-31-18-20-9-12-22(13-10-20)40-15-7-5-3-4-6-8-16-41-24-17-21(32-28(33-27)35-29)11-14-23(24)26(38)30-19-25(36)37/h9-14,17H,2-8,15-16,18-19H2,1H3,(H,30,38)(H,36,37)(H2,31,32,33,34,35)
• InChIKey: DQUWILLQNGGDBV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 156.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(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]acetic acid?

The IUPAC name of 2-[(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]acetic acid (CID 67474230) is 2-[(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]acetic acid.

What is the SMILES notation for 2-[(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]acetic acid?

The canonical SMILES for 2-[(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]acetic acid is CCOc1nc2nc(n1)Nc1ccc(C(=O)NCC(=O)O)c(c1)OCCCCCCCCOc1ccc(cc1)CN2.

What is the InChIKey of 2-[(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]acetic acid?

The InChIKey is DQUWILLQNGGDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-2-39-29-34-27-31-18-20-9-12-22(13-10-20)40-15-7-5-3-4-6-8-16-41-24-17-21(32-28(33-27)35-29)11-14-23(24)26(38)30-19-25(36)37/h9-14,17H,2-8,15-16,18-19H2,1H3,(H,30,38)(H,36,37)(H2,31,32,33,34,35).

What are the key properties of 2-[(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]acetic acid?

2-[(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]acetic acid has a molecular weight of 564.64 g/mol, XLogP of 4.55, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]acetic acid is sourced from PubChem (CID 67474230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).