1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate

C37H49N7O8 — CID 67474247

About 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate (PubChem CID 67474247) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate
• PubChem CID: 67474247
• Molecular Formula: C37H49N7O8
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.36
• IUPAC Name: 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate
• SMILES: CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC)n1)N2
• InChI: InChI=1S/C37H49N7O8/c1-6-48-32(46)28-22-44(36(47)52-37(3,4)5)23-29(28)40-31(45)27-17-14-25-20-30(27)51-19-11-9-8-10-18-50-26-15-12-24(13-16-26)21-38-33-41-34(39-25)43-35(42-33)49-7-2/h12-17,20,28-29H,6-11,18-19,21-23H2,1-5H3,(H,40,45)(H2,38,39,41,42,43)/t28-,29+/m0/s1
• InChIKey: ABGLXGXIIXMXIQ-URLMMPGGSA-N
• XLogP: 5.49
• TPSA: 175.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate (CID 67474247) is 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC)n1)N2.

What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate?

The InChIKey is ABGLXGXIIXMXIQ-URLMMPGGSA-N. The full InChI is InChI=1S/C37H49N7O8/c1-6-48-32(46)28-22-44(36(47)52-37(3,4)5)23-29(28)40-31(45)27-17-14-25-20-30(27)51-19-11-9-8-10-18-50-26-15-12-24(13-16-26)21-38-33-41-34(39-25)43-35(42-33)49-7-2/h12-17,20,28-29H,6-11,18-19,21-23H2,1-5H3,(H,40,45)(H2,38,39,41,42,43)/t28-,29+/m0/s1.

What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate has a molecular weight of 719.84 g/mol, XLogP of 5.49, 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 3-O-ethyl (3S,4S)-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]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 67474247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).