2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide

C34H27Br2N3O5S2 — CID 78581530

IUPAC2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(Br)cc5)C(=O)C34)C12
InChIInChI=1S/C34H27Br2N3O5S2/c1-15-4-2-3-5-22(15)37-24(40)14-44-23-11-8-17(36)12-19(23)25-26-20-13-21(29(26)45-31-30(25)46-34(43)38-31)28-27(20)32(41)39(33(28)42)18-9-6-16(35)7-10-18/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)
InChIKeyJEJWSQPPLIVVHJ-UHFFFAOYSA-N
MW781.55 g/mol
LogP6.97
Rot. Bonds6

About 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide

2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide (PubChem CID 78581530) has the molecular formula C34H27Br2N3O5S2 and a molecular weight of 781.55 g/mol. Its IUPAC name is 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide
PubChem CID78581530
Molecular FormulaC34H27Br2N3O5S2
Molecular Weight781.55 g/mol
Exact Mass778.98
IUPAC Name2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(Br)cc5)C(=O)C34)C12
InChIInChI=1S/C34H27Br2N3O5S2/c1-15-4-2-3-5-22(15)37-24(40)14-44-23-11-8-17(36)12-19(23)25-26-20-13-21(29(26)45-31-30(25)46-34(43)38-31)28-27(20)32(41)39(33(28)42)18-9-6-16(35)7-10-18/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)
InChIKeyJEJWSQPPLIVVHJ-UHFFFAOYSA-N
XLogP6.97
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.55
LogP ≤ 56.97
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-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[4-chloro-2-[(9S)-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-(2-methylphenyl)acetamide
CID 78581265
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
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-[(1R,9S,11S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide
CID 43850521
2-[4-bromo-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-[2-(trifluoromethyl)phenyl]acetamide
CID 43850752
ethyl 4-[(9S)-9-[5-bromo-2-[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]benzoate
CID 78581343
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
N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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 43850971
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 19253044
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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 19253302
2-[4-bromo-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]-N-(3,4-dichlorophenyl)acetamide
CID 19252547
2-[4-bromo-2-[(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]phenoxy]-N-(4-chlorophenyl)acetamide
CID 78581741

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide (CID 78581530) is 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(Br)cc5)C(=O)C34)C12.
What is the InChIKey of 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide?
The InChIKey is JEJWSQPPLIVVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Br2N3O5S2/c1-15-4-2-3-5-22(15)37-24(40)14-44-23-11-8-17(36)12-19(23)25-26-20-13-21(29(26)45-31-30(25)46-34(43)38-31)28-27(20)32(41)39(33(28)42)18-9-6-16(35)7-10-18/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43).
What are the key properties of 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide?
2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide has a molecular weight of 781.55 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide is sourced from PubChem (CID 78581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).