2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide

C34H28FN3O5S2 — CID 43851600

IUPAC2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(F)cc4)C(=O)C32)c1
InChIInChI=1S/C34H28FN3O5S2/c1-16-5-4-6-18(13-16)36-24(39)15-43-23-8-3-2-7-20(23)25-26-21-14-22(29(26)44-31-30(25)45-34(42)37-31)28-27(21)32(40)38(33(28)41)19-11-9-17(35)10-12-19/h2-13,21-22,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)/t21-,22-,25-,26?,27?,28?,29?/m1/s1
InChIKeyRMVCDLNVPUKMNF-RKYYBZCTSA-N
MW641.75 g/mol
LogP5.58
Rot. Bonds6

About 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide

2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 43851600) has the molecular formula C34H28FN3O5S2 and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID43851600
Molecular FormulaC34H28FN3O5S2
Molecular Weight641.75 g/mol
Exact Mass641.15
IUPAC Name2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(F)cc4)C(=O)C32)c1
InChIInChI=1S/C34H28FN3O5S2/c1-16-5-4-6-18(13-16)36-24(39)15-43-23-8-3-2-7-20(23)25-26-21-14-22(29(26)44-31-30(25)45-34(42)37-31)28-27(21)32(40)38(33(28)41)19-11-9-17(35)10-12-19/h2-13,21-22,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)/t21-,22-,25-,26?,27?,28?,29?/m1/s1
InChIKeyRMVCDLNVPUKMNF-RKYYBZCTSA-N
XLogP5.58
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide with MolForge

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Related Compounds

2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]phenoxy]-N-(3-methylphenyl)acetamide
CID 19253640
N-(4-fluorophenyl)-2-[2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]acetamide
CID 43850457
N-(4-fluorophenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-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]phenoxy]acetamide
CID 19252497
2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-(3-methylphenyl)acetamide
CID 43850502
2-[4-chloro-2-[(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]phenoxy]-N-(3-methylphenyl)acetamide
CID 43850736
N-phenyl-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetamide
CID 19253376
N-(4-hydroxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-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]phenoxy]acetamide
CID 19252505
N-[3-(trifluoromethyl)phenyl]-2-[2-[(1R,9S,11S)-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]acetamide
CID 43851340
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-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]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19253668
2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide
CID 43850506
ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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]benzoate
CID 43850862
2-[4-bromo-2-[(1R,9S,11S)-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-phenylacetamide
CID 43851372

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide (CID 43851600) is 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(F)cc4)C(=O)C32)c1.
What is the InChIKey of 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is RMVCDLNVPUKMNF-RKYYBZCTSA-N. The full InChI is InChI=1S/C34H28FN3O5S2/c1-16-5-4-6-18(13-16)36-24(39)15-43-23-8-3-2-7-20(23)25-26-21-14-22(29(26)44-31-30(25)45-34(42)37-31)28-27(21)32(40)38(33(28)41)19-11-9-17(35)10-12-19/h2-13,21-22,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)/t21-,22-,25-,26?,27?,28?,29?/m1/s1.
What are the key properties of 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide?
2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 641.75 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43851600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).