methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate

C29H36N6O6 — CID 67474238

About methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate

methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate (PubChem CID 67474238) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate
• PubChem CID: 67474238
• Molecular Formula: C29H36N6O6
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate
• SMILES: CCOc1nc2nc(n1)Nc1ccc(C(=O)NCCC(=O)OC)c(c1)OCCCCCCOc1ccc(cc1)CN2
• InChI: InChI=1S/C29H36N6O6/c1-3-39-29-34-27-31-19-20-8-11-22(12-9-20)40-16-6-4-5-7-17-41-24-18-21(32-28(33-27)35-29)10-13-23(24)26(37)30-15-14-25(36)38-2/h8-13,18H,3-7,14-17,19H2,1-2H3,(H,30,37)(H2,31,32,33,34,35)
• InChIKey: DWAQZFWFWXPCRN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate?

The IUPAC name of methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate (CID 67474238) is methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate.

What is the SMILES notation for methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate?

The canonical SMILES for methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate is CCOc1nc2nc(n1)Nc1ccc(C(=O)NCCC(=O)OC)c(c1)OCCCCCCOc1ccc(cc1)CN2.

What is the InChIKey of methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate?

The InChIKey is DWAQZFWFWXPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-3-39-29-34-27-31-19-20-8-11-22(12-9-20)40-16-6-4-5-7-17-41-24-18-21(32-28(33-27)35-29)10-13-23(24)26(37)30-15-14-25(36)38-2/h8-13,18H,3-7,14-17,19H2,1-2H3,(H,30,37)(H2,31,32,33,34,35).

What are the key properties of methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate?

methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate has a molecular weight of 564.64 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate is sourced from PubChem (CID 67474238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).