10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

C34H33F3N4O9S — CID 71590891

IUPAC10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C34H33F3N4O9S/c1-6-48-30(43)25-26(31(44)49-7-2)38-32-33(16-24(29(42)47-5)41(32)51(45,46)27-18(3)39-50-19(27)4)22-14-10-11-15-23(22)40(28(25)33)17-20-12-8-9-13-21(20)34(35,36)37/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1
InChIKeySNBRGWFJBHMZJT-KTMSYSMYSA-N
MW730.72 g/mol
LogP4.37
Rot. Bonds9

About 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 71590891) has the molecular formula C34H33F3N4O9S and a molecular weight of 730.72 g/mol. Its IUPAC name is 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.

Molecular Properties

Compound Name10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID71590891
Molecular FormulaC34H33F3N4O9S
Molecular Weight730.72 g/mol
Exact Mass730.19
IUPAC Name10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C34H33F3N4O9S/c1-6-48-30(43)25-26(31(44)49-7-2)38-32-33(16-24(29(42)47-5)41(32)51(45,46)27-18(3)39-50-19(27)4)22-14-10-11-15-23(22)40(28(25)33)17-20-12-8-9-13-21(20)34(35,36)37/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1
InChIKeySNBRGWFJBHMZJT-KTMSYSMYSA-N
XLogP4.37
TPSA157.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The IUPAC name of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 71590891) is 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.
What is the SMILES notation for 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The canonical SMILES for 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1.
What is the InChIKey of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The InChIKey is SNBRGWFJBHMZJT-KTMSYSMYSA-N. The full InChI is InChI=1S/C34H33F3N4O9S/c1-6-48-30(43)25-26(31(44)49-7-2)38-32-33(16-24(29(42)47-5)41(32)51(45,46)27-18(3)39-50-19(27)4)22-14-10-11-15-23(22)40(28(25)33)17-20-12-8-9-13-21(20)34(35,36)37/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1.
What are the key properties of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate has a molecular weight of 730.72 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-[[2-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is sourced from PubChem (CID 71590891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).