(2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C28H32F3N5O5 — CID 72694495

IUPAC(2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C(F)(F)F)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C28H32F3N5O5/c1-15(2)23-25(38)33-16(3)26(39)36-11-5-7-21(35-36)27(40)41-24(28(29,30)31)17-9-10-18-14-32-20(13-19(18)12-17)6-4-8-22(37)34-23/h4,6,9-10,12-16,21,23-24,35H,5,7-8,11H2,1-3H3,(H,33,38)(H,34,37)/b6-4+/t16-,21-,23-,24-/m0/s1
InChIKeyXQPNOOKMHHPRAN-VVZCCSTCSA-N
MW575.59 g/mol
LogP2.94
Rot. Bonds1

About (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

(2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 72694495) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID72694495
Molecular FormulaC28H32F3N5O5
Molecular Weight575.59 g/mol
Exact Mass575.24
IUPAC Name(2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C(F)(F)F)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C28H32F3N5O5/c1-15(2)23-25(38)33-16(3)26(39)36-11-5-7-21(35-36)27(40)41-24(28(29,30)31)17-9-10-18-14-32-20(13-19(18)12-17)6-4-8-22(37)34-23/h4,6,9-10,12-16,21,23-24,35H,5,7-8,11H2,1-3H3,(H,33,38)(H,34,37)/b6-4+/t16-,21-,23-,24-/m0/s1
InChIKeyXQPNOOKMHHPRAN-VVZCCSTCSA-N
XLogP2.94
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 72694495) is (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C(F)(F)F)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is XQPNOOKMHHPRAN-VVZCCSTCSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-15(2)23-25(38)33-16(3)26(39)36-11-5-7-21(35-36)27(40)41-24(28(29,30)31)17-9-10-18-14-32-20(13-19(18)12-17)6-4-8-22(37)34-23/h4,6,9-10,12-16,21,23-24,35H,5,7-8,11H2,1-3H3,(H,33,38)(H,34,37)/b6-4+/t16-,21-,23-,24-/m0/s1.
What are the key properties of (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
(2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 575.59 g/mol, XLogP of 2.94, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S,14S,18E)-11-methyl-14-propan-2-yl-2-(trifluoromethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).