2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid

C36H44F3N7O8 — CID 54672839

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid (PubChem CID 54672839) has the molecular formula C36H44F3N7O8 and a molecular weight of 759.78 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid
• PubChem CID: 54672839
• Molecular Formula: C36H44F3N7O8
• Molecular Weight: 759.78 g/mol
• Exact Mass: 759.32
• IUPAC Name: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C(NC(=O)c2ccc3cc2OCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)C(=O)O)C1
• InChI: InChI=1S/C36H44F3N7O8/c1-35(2,3)54-34(50)46-15-14-23(20-46)28(30(48)49)42-29(47)26-13-10-24-18-27(26)52-17-7-5-4-6-16-51-25-11-8-22(9-12-25)19-40-31-43-32(41-24)45-33(44-31)53-21-36(37,38)39/h8-13,18,23,28H,4-7,14-17,19-21H2,1-3H3,(H,42,47)(H,48,49)(H2,40,41,43,44,45)
• InChIKey: BXLFNEILTBZCDY-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 186.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid?

The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid (CID 54672839) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid.

What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid?

The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid is CC(C)(C)OC(=O)N1CCC(C(NC(=O)c2ccc3cc2OCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)C(=O)O)C1.

What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid?

The InChIKey is BXLFNEILTBZCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O8/c1-35(2,3)54-34(50)46-15-14-23(20-46)28(30(48)49)42-29(47)26-13-10-24-18-27(26)52-17-7-5-4-6-16-51-25-11-8-22(9-12-25)19-40-31-43-32(41-24)45-33(44-31)53-21-36(37,38)39/h8-13,18,23,28H,4-7,14-17,19-21H2,1-3H3,(H,42,47)(H,48,49)(H2,40,41,43,44,45).

What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid?

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid has a molecular weight of 759.78 g/mol, XLogP of 5.94, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-[[6-(2,2,2-trifluoroethoxy)-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]acetic acid is sourced from PubChem (CID 54672839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).