2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid

C36H36F3N3O8S2 — CID 19256012

IUPAC2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid
SMILESCCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(CC(C)C)C(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C36H36F3N3O8S2/c1-4-49-23-12-16(9-10-22(23)50-14-24(43)40-20-8-6-5-7-19(20)36(37,38)39)25-26-17-13-18(29(26)51-31-30(25)52-35(48)41-31)28-27(17)32(44)42(33(28)45)21(34(46)47)11-15(2)3/h5-10,12,15,17-18,21,25-29H,4,11,13-14H2,1-3H3,(H,40,43)(H,41,48)(H,46,47)
InChIKeyMJSROIUFLYNTLT-UHFFFAOYSA-N
MW759.82 g/mol
LogP5.84
Rot. Bonds11

About 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid

2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid (PubChem CID 19256012) has the molecular formula C36H36F3N3O8S2 and a molecular weight of 759.82 g/mol. Its IUPAC name is 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid
PubChem CID19256012
Molecular FormulaC36H36F3N3O8S2
Molecular Weight759.82 g/mol
Exact Mass759.19
IUPAC Name2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid
SMILESCCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(CC(C)C)C(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C36H36F3N3O8S2/c1-4-49-23-12-16(9-10-22(23)50-14-24(43)40-20-8-6-5-7-19(20)36(37,38)39)25-26-17-13-18(29(26)51-31-30(25)52-35(48)41-31)28-27(17)32(44)42(33(28)45)21(34(46)47)11-15(2)3/h5-10,12,15,17-18,21,25-29H,4,11,13-14H2,1-3H3,(H,40,43)(H,41,48)(H,46,47)
InChIKeyMJSROIUFLYNTLT-UHFFFAOYSA-N
XLogP5.84
TPSA155.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.82
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[(9S)-9-[3-ethoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 19255891
2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 43851459
4-methyl-2-[(9S)-9-[2-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid
CID 19256035
3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255850
2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 19255259
2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579579
2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43850680
2-[(9S)-9-[2-(2-anilino-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid
CID 19256020
2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43851448
2-[(9S)-9-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 19255873
2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 78581886
2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 19255250

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid (CID 19256012) is 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(CC(C)C)C(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid?
The InChIKey is MJSROIUFLYNTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O8S2/c1-4-49-23-12-16(9-10-22(23)50-14-24(43)40-20-8-6-5-7-19(20)36(37,38)39)25-26-17-13-18(29(26)51-31-30(25)52-35(48)41-31)28-27(17)32(44)42(33(28)45)21(34(46)47)11-15(2)3/h5-10,12,15,17-18,21,25-29H,4,11,13-14H2,1-3H3,(H,40,43)(H,41,48)(H,46,47).
What are the key properties of 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid?
2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid has a molecular weight of 759.82 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid is sourced from PubChem (CID 19256012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).