2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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

C37H46F3N7O8 — CID 54672837

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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
SMILESCC(C)(C)OC(=O)N1CCC(C(NC(=O)c2ccc3cc2OCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)C(=O)O)CC1
InChIInChI=1S/C37H46F3N7O8/c1-36(2,3)55-35(51)47-16-14-24(15-17-47)29(31(49)50)43-30(48)27-13-10-25-20-28(27)53-19-7-5-4-6-18-52-26-11-8-23(9-12-26)21-41-32-44-33(42-25)46-34(45-32)54-22-37(38,39)40/h8-13,20,24,29H,4-7,14-19,21-22H2,1-3H3,(H,43,48)(H,49,50)(H2,41,42,44,45,46)
InChIKeyOIDOBOWULMGWNA-UHFFFAOYSA-N
MW773.81 g/mol
LogP6.33
Rot. Bonds6

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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]piperidin-4-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 54672837) has the molecular formula C37H46F3N7O8 and a molecular weight of 773.81 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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 Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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 CID54672837
Molecular FormulaC37H46F3N7O8
Molecular Weight773.81 g/mol
Exact Mass773.34
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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
SMILESCC(C)(C)OC(=O)N1CCC(C(NC(=O)c2ccc3cc2OCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)C(=O)O)CC1
InChIInChI=1S/C37H46F3N7O8/c1-36(2,3)55-35(51)47-16-14-24(15-17-47)29(31(49)50)43-30(48)27-13-10-25-20-28(27)53-19-7-5-4-6-18-52-26-11-8-23(9-12-26)21-41-32-44-33(42-25)46-34(45-32)54-22-37(38,39)40/h8-13,20,24,29H,4-7,14-19,21-22H2,1-3H3,(H,43,48)(H,49,50)(H2,41,42,44,45,46)
InChIKeyOIDOBOWULMGWNA-UHFFFAOYSA-N
XLogP6.33
TPSA186.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.81
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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]piperidin-4-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 54672837) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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]piperidin-4-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]piperidin-4-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)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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 OIDOBOWULMGWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O8/c1-36(2,3)55-35(51)47-16-14-24(15-17-47)29(31(49)50)43-30(48)27-13-10-25-20-28(27)53-19-7-5-4-6-18-52-26-11-8-23(9-12-26)21-41-32-44-33(42-25)46-34(45-32)54-22-37(38,39)40/h8-13,20,24,29H,4-7,14-19,21-22H2,1-3H3,(H,43,48)(H,49,50)(H2,41,42,44,45,46).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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]piperidin-4-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 773.81 g/mol, XLogP of 6.33, 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]piperidin-4-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 54672837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).