3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid

C37H46F3N7O8 — CID 54673165

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)c2ccc3cc2OCCCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)C1
InChIInChI=1S/C37H46F3N7O8/c1-35(2,3)55-34(51)46-36(30(49)50)16-17-47(22-36)29(48)27-15-12-25-20-28(27)53-19-9-7-5-4-6-8-18-52-26-13-10-24(11-14-26)21-41-31-43-32(42-25)45-33(44-31)54-23-37(38,39)40/h10-15,20H,4-9,16-19,21-23H2,1-3H3,(H,46,51)(H,49,50)(H2,41,42,43,44,45)
InChIKeyBMASSUNGAZUMRB-UHFFFAOYSA-N
MW773.81 g/mol
LogP6.47
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid (PubChem CID 54673165) has the molecular formula C37H46F3N7O8 and a molecular weight of 773.81 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid
PubChem CID54673165
Molecular FormulaC37H46F3N7O8
Molecular Weight773.81 g/mol
Exact Mass773.34
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)c2ccc3cc2OCCCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)C1
InChIInChI=1S/C37H46F3N7O8/c1-35(2,3)55-34(51)46-36(30(49)50)16-17-47(22-36)29(48)27-15-12-25-20-28(27)53-19-9-7-5-4-6-8-18-52-26-13-10-24(11-14-26)21-41-31-43-32(42-25)45-33(44-31)54-23-37(38,39)40/h10-15,20H,4-9,16-19,21-23H2,1-3H3,(H,46,51)(H,49,50)(H2,41,42,43,44,45)
InChIKeyBMASSUNGAZUMRB-UHFFFAOYSA-N
XLogP6.47
TPSA186.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.81
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid (CID 54673165) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)c2ccc3cc2OCCCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid?
The InChIKey is BMASSUNGAZUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O8/c1-35(2,3)55-34(51)46-36(30(49)50)16-17-47(22-36)29(48)27-15-12-25-20-28(27)53-19-9-7-5-4-6-8-18-52-26-13-10-24(11-14-26)21-41-31-43-32(42-25)45-33(44-31)54-23-37(38,39)40/h10-15,20H,4-9,16-19,21-23H2,1-3H3,(H,46,51)(H,49,50)(H2,41,42,43,44,45).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid has a molecular weight of 773.81 g/mol, XLogP of 6.47, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-(2,2,2-trifluoroethoxy)-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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54673165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).