methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate

C31H35F3N6O6 — CID 54673322

About methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate

methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate (PubChem CID 54673322) has the molecular formula C31H35F3N6O6 and a molecular weight of 644.65 g/mol. Its IUPAC name is methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate
• PubChem CID: 54673322
• Molecular Formula: C31H35F3N6O6
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.26
• IUPAC Name: methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1ccc2cc1OCCC/C=C\CCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
• InChI: InChI=1S/C31H35F3N6O6/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/h2-3,8-13,18H,4-7,14-17,19-20H2,1H3,(H,35,42)(H2,36,37,38,39,40)/b3-2-
• InChIKey: LABBUQTUCUHINQ-IHWYPQMZSA-N
• XLogP: 5.35
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate (CID 54673322) is methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc2cc1OCCC/C=C\CCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.

What is the InChIKey of methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate?

The InChIKey is LABBUQTUCUHINQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C31H35F3N6O6/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/h2-3,8-13,18H,4-7,14-17,19-20H2,1H3,(H,35,42)(H2,36,37,38,39,40)/b3-2-.

What are the key properties of methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate?

methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate has a molecular weight of 644.65 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate is sourced from PubChem (CID 54673322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).