N-(3,4-dichlorophenyl)-2-[4-[(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

C33H25Cl2N3O5S2 — CID 43851281

IUPACN-(3,4-dichlorophenyl)-2-[4-[(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
SMILESO=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H25Cl2N3O5S2/c34-21-11-8-16(12-22(21)35)36-23(39)14-43-18-9-6-15(7-10-18)24-25-19-13-20(28(25)44-30-29(24)45-33(42)37-30)27-26(19)31(40)38(32(27)41)17-4-2-1-3-5-17/h1-12,19-20,24-28H,13-14H2,(H,36,39)(H,37,42)/t19-,20-,24-,25?,26?,27?,28?/m1/s1
InChIKeyKBCOQMYBZMIXQF-ZEFGVQTPSA-N
MW678.62 g/mol
LogP6.44
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-[4-[(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

N-(3,4-dichlorophenyl)-2-[4-[(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 (PubChem CID 43851281) has the molecular formula C33H25Cl2N3O5S2 and a molecular weight of 678.62 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-[(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.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[4-[(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
PubChem CID43851281
Molecular FormulaC33H25Cl2N3O5S2
Molecular Weight678.62 g/mol
Exact Mass677.06
IUPAC NameN-(3,4-dichlorophenyl)-2-[4-[(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
SMILESO=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H25Cl2N3O5S2/c34-21-11-8-16(12-22(21)35)36-23(39)14-43-18-9-6-15(7-10-18)24-25-19-13-20(28(25)44-30-29(24)45-33(42)37-30)27-26(19)31(40)38(32(27)41)17-4-2-1-3-5-17/h1-12,19-20,24-28H,13-14H2,(H,36,39)(H,37,42)/t19-,20-,24-,25?,26?,27?,28?/m1/s1
InChIKeyKBCOQMYBZMIXQF-ZEFGVQTPSA-N
XLogP6.44
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 56.44
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 N-(3,4-dichlorophenyl)-2-[4-[(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 with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-2-[4-[(9S)-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]acetamide
CID 78581219
N-(4-chlorophenyl)-2-[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]acetamide
CID 78581820
ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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 43850777
N-(4-methoxyphenyl)-2-[4-[(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 19253313
N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(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 19253357
N-(3,4-dichlorophenyl)-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 43851353
2-[4-[(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-phenylacetamide
CID 43851516
N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide
CID 43852667
N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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]acetamide
CID 78581621
2-[4-[(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-phenylacetamide
CID 19252926
ethyl 4-[(9S)-9-[3-[2-(3,4-dichloroanilino)-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 78581288
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-(4-hydroxyphenyl)acetamide
CID 19252559

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[4-[(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?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-[(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 43851281) is N-(3,4-dichlorophenyl)-2-[4-[(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.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[4-[(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?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-[(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 is O=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[4-[(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?
The InChIKey is KBCOQMYBZMIXQF-ZEFGVQTPSA-N. The full InChI is InChI=1S/C33H25Cl2N3O5S2/c34-21-11-8-16(12-22(21)35)36-23(39)14-43-18-9-6-15(7-10-18)24-25-19-13-20(28(25)44-30-29(24)45-33(42)37-30)27-26(19)31(40)38(32(27)41)17-4-2-1-3-5-17/h1-12,19-20,24-28H,13-14H2,(H,36,39)(H,37,42)/t19-,20-,24-,25?,26?,27?,28?/m1/s1.
What are the key properties of N-(3,4-dichlorophenyl)-2-[4-[(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?
N-(3,4-dichlorophenyl)-2-[4-[(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 has a molecular weight of 678.62 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[4-[(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 is sourced from PubChem (CID 43851281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).