1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate

C38H51N7O8 — CID 67474250

About 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate (PubChem CID 67474250) has the molecular formula C38H51N7O8 and a molecular weight of 733.87 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate
• PubChem CID: 67474250
• Molecular Formula: C38H51N7O8
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.38
• IUPAC Name: 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate
• SMILES: CCOc1nc2nc(n1)Nc1ccc(C(=O)NCC3(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC3)c(c1)OCCCCCCOc1ccc(cc1)CN2
• InChI: InChI=1S/C38H51N7O8/c1-6-50-35-43-33-39-24-26-11-14-28(15-12-26)51-21-9-7-8-10-22-52-30-23-27(41-34(42-33)44-35)13-16-29(30)31(46)40-25-38(32(47)49-5)17-19-45(20-18-38)36(48)53-37(2,3)4/h11-16,23H,6-10,17-22,24-25H2,1-5H3,(H,40,46)(H2,39,41,42,43,44)
• InChIKey: CDCPSKUXJXCPOA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 175.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate (CID 67474250) is 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate is CCOc1nc2nc(n1)Nc1ccc(C(=O)NCC3(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC3)c(c1)OCCCCCCOc1ccc(cc1)CN2.

What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate?

The InChIKey is CDCPSKUXJXCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N7O8/c1-6-50-35-43-33-39-24-26-11-14-28(15-12-26)51-21-9-7-8-10-22-52-30-23-27(41-34(42-33)44-35)13-16-29(30)31(46)40-25-38(32(47)49-5)17-19-45(20-18-38)36(48)53-37(2,3)4/h11-16,23H,6-10,17-22,24-25H2,1-5H3,(H,40,46)(H2,39,41,42,43,44).

What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate?

1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 733.87 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-methyl 4-[[(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]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 67474250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).