2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate

C67H86N12O12 — CID 162171859

About 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate

2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate (PubChem CID 162171859) has the molecular formula C67H86N12O12 and a molecular weight of 1251.50 g/mol. Its IUPAC name is 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate
• PubChem CID: 162171859
• Molecular Formula: C67H86N12O12
• Molecular Weight: 1251.50 g/mol
• Exact Mass: 1250.65
• IUPAC Name: 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate
• SMILES: CCOc1nc2nc(n1)Nc1ccc(C(=O)N3CCC(CC(=O)O)C3)c(c1)OCCCCCCCCOc1ccc(cc1)CN2.CCOc1nc2nc(n1)Nc1ccc(C(=O)N3CCC(CC(=O)OC)C3)c(c1)OCCCCCCCCOc1ccc(cc1)CN2
• InChI: InChI=1S/C34H44N6O6.C33H42N6O6/c1-3-44-34-38-32-35-22-24-10-13-27(14-11-24)45-18-8-6-4-5-7-9-19-46-29-21-26(36-33(37-32)39-34)12-15-28(29)31(42)40-17-16-25(23-40)20-30(41)43-2;1-2-43-33-37-31-34-21-23-9-12-26(13-10-23)44-17-7-5-3-4-6-8-18-45-28-20-25(35-32(36-31)38-33)11-14-27(28)30(42)39-16-15-24(22-39)19-29(40)41/h10-15,21,25H,3-9,16-20,22-23H2,1-2H3,(H2,35,36,37,38,39);9-14,20,24H,2-8,15-19,21-22H2,1H3,(H,40,41)(H2,34,35,36,37,38)
• InChIKey: ZNWZPMZXKUIBMS-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 285.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.50
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate?

The IUPAC name of 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate (CID 162171859) is 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate.

What is the SMILES notation for 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate?

The canonical SMILES for 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate is CCOc1nc2nc(n1)Nc1ccc(C(=O)N3CCC(CC(=O)O)C3)c(c1)OCCCCCCCCOc1ccc(cc1)CN2.CCOc1nc2nc(n1)Nc1ccc(C(=O)N3CCC(CC(=O)OC)C3)c(c1)OCCCCCCCCOc1ccc(cc1)CN2.

What is the InChIKey of 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate?

The InChIKey is ZNWZPMZXKUIBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O6.C33H42N6O6/c1-3-44-34-38-32-35-22-24-10-13-27(14-11-24)45-18-8-6-4-5-7-9-19-46-29-21-26(36-33(37-32)39-34)12-15-28(29)31(42)40-17-16-25(23-40)20-30(41)43-2;1-2-43-33-37-31-34-21-23-9-12-26(13-10-23)44-17-7-5-3-4-6-8-18-45-28-20-25(35-32(36-31)38-33)11-14-27(28)30(42)39-16-15-24(22-39)19-29(40)41/h10-15,21,25H,3-9,16-20,22-23H2,1-2H3,(H2,35,36,37,38,39);9-14,20,24H,2-8,15-19,21-22H2,1H3,(H,40,41)(H2,34,35,36,37,38).

What are the key properties of 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate?

2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate has a molecular weight of 1251.50 g/mol, XLogP of 11.44, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(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)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(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)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 162171859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).