methyl 3-[[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]amino]propanoate

C31H37F3N6O6 — CID 54673164

IUPACmethyl 3-[[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]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C31H37F3N6O6/c1-43-26(41)14-15-35-27(42)24-13-10-22-18-25(24)45-17-7-5-3-2-4-6-16-44-23-11-8-21(9-12-23)19-36-28-38-29(37-22)40-30(39-28)46-20-31(32,33)34/h8-13,18H,2-7,14-17,19-20H2,1H3,(H,35,42)(H2,36,37,38,39,40)
InChIKeyCBXYXQLAROCVMK-UHFFFAOYSA-N
MW646.67 g/mol
LogP5.57
Rot. Bonds6

About methyl 3-[[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]amino]propanoate

methyl 3-[[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]amino]propanoate (PubChem CID 54673164) has the molecular formula C31H37F3N6O6 and a molecular weight of 646.67 g/mol. Its IUPAC name is methyl 3-[[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]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[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]amino]propanoate
PubChem CID54673164
Molecular FormulaC31H37F3N6O6
Molecular Weight646.67 g/mol
Exact Mass646.27
IUPAC Namemethyl 3-[[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]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C31H37F3N6O6/c1-43-26(41)14-15-35-27(42)24-13-10-22-18-25(24)45-17-7-5-3-2-4-6-16-44-23-11-8-21(9-12-23)19-36-28-38-29(37-22)40-30(39-28)46-20-31(32,33)34/h8-13,18H,2-7,14-17,19-20H2,1H3,(H,35,42)(H2,36,37,38,39,40)
InChIKeyCBXYXQLAROCVMK-UHFFFAOYSA-N
XLogP5.57
TPSA145.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[[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]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-1-Benzopyran-2-one, 7-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenyl-
CID 79650
7-{[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino}-3-phenyl-2H-chromen-2-one
CID 634108
CID 51351899
CID 51351899
CID 51351932
CID 51351932
19-[3-(Dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
CID 51351972
CID 51351973
CID 51351973
Benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
2,2,2-trifluoro-N-[2-[22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-18-yl]ethyl]acetamide
CID 51352010
CID 51352011
CID 51352011
5-(2,2,2-Trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one
CID 51352012
CID 51352013
CID 51352013
CID 51352051
CID 51352051

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[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]amino]propanoate?
The IUPAC name of methyl 3-[[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]amino]propanoate (CID 54673164) is methyl 3-[[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]amino]propanoate.
What is the SMILES notation for methyl 3-[[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]amino]propanoate?
The canonical SMILES for methyl 3-[[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]amino]propanoate is COC(=O)CCNC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.
What is the InChIKey of methyl 3-[[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]amino]propanoate?
The InChIKey is CBXYXQLAROCVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O6/c1-43-26(41)14-15-35-27(42)24-13-10-22-18-25(24)45-17-7-5-3-2-4-6-16-44-23-11-8-21(9-12-23)19-36-28-38-29(37-22)40-30(39-28)46-20-31(32,33)34/h8-13,18H,2-7,14-17,19-20H2,1H3,(H,35,42)(H2,36,37,38,39,40).
What are the key properties of methyl 3-[[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]amino]propanoate?
methyl 3-[[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]amino]propanoate has a molecular weight of 646.67 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[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]amino]propanoate is sourced from PubChem (CID 54673164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).