12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate

C33H41F3N2O7 — CID 11017648

IUPAC12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)OC(C)(C)C)[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N1
InChIInChI=1S/C33H41F3N2O7/c1-32(2,3)45-29(40)25-11-8-18-44-31(42)37-17-6-5-12-27(30(41)43-4)38-28(39)26(25)19-21-13-15-22(16-14-21)23-9-7-10-24(20-23)33(34,35)36/h7,9-10,13-16,20,25-27H,5-6,8,11-12,17-19H2,1-4H3,(H,37,42)(H,38,39)/t25-,26+,27-/m0/s1
InChIKeySDFVGNUJMBRMQE-VJGNERBWSA-N
MW634.69 g/mol
LogP5.84
Rot. Bonds5

About 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate

12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate (PubChem CID 11017648) has the molecular formula C33H41F3N2O7 and a molecular weight of 634.69 g/mol. Its IUPAC name is 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate.

Molecular Properties

Compound Name12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate
PubChem CID11017648
Molecular FormulaC33H41F3N2O7
Molecular Weight634.69 g/mol
Exact Mass634.29
IUPAC Name12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)OC(C)(C)C)[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N1
InChIInChI=1S/C33H41F3N2O7/c1-32(2,3)45-29(40)25-11-8-18-44-31(42)37-17-6-5-12-27(30(41)43-4)38-28(39)26(25)19-21-13-15-22(16-14-21)23-9-7-10-24(20-23)33(34,35)36/h7,9-10,13-16,20,25-27H,5-6,8,11-12,17-19H2,1-4H3,(H,37,42)(H,38,39)/t25-,26+,27-/m0/s1
InChIKeySDFVGNUJMBRMQE-VJGNERBWSA-N
XLogP5.84
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate?
The IUPAC name of 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate (CID 11017648) is 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate.
What is the SMILES notation for 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate?
The canonical SMILES for 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate is COC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)OC(C)(C)C)[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N1.
What is the InChIKey of 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate?
The InChIKey is SDFVGNUJMBRMQE-VJGNERBWSA-N. The full InChI is InChI=1S/C33H41F3N2O7/c1-32(2,3)45-29(40)25-11-8-18-44-31(42)37-17-6-5-12-27(30(41)43-4)38-28(39)26(25)19-21-13-15-22(16-14-21)23-9-7-10-24(20-23)33(34,35)36/h7,9-10,13-16,20,25-27H,5-6,8,11-12,17-19H2,1-4H3,(H,37,42)(H,38,39)/t25-,26+,27-/m0/s1.
What are the key properties of 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate?
12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate has a molecular weight of 634.69 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate is sourced from PubChem (CID 11017648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).