N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide

C33H24Cl2FN3O4S2 — CID 99661980

IUPACN-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@H]1[C@@H]3C[C@@H]([C@@H]1S2)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]31)Nc1ccc(Cl)cc1
InChIInChI=1S/C33H24Cl2FN3O4S2/c34-16-3-9-19(10-4-16)37-23(40)14-38-32-29(45-33(38)43)24(15-1-7-18(36)8-2-15)25-21-13-22(28(25)44-32)27-26(21)30(41)39(31(27)42)20-11-5-17(35)6-12-20/h1-12,21-22,24-28H,13-14H2,(H,37,40)/t21-,22+,24-,25+,26+,27+,28-/m0/s1
InChIKeyUFKPLDGNFFEIHS-MQXJJJFOSA-N
MW680.61 g/mol
LogP6.67
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide

N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide (PubChem CID 99661980) has the molecular formula C33H24Cl2FN3O4S2 and a molecular weight of 680.61 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide
PubChem CID99661980
Molecular FormulaC33H24Cl2FN3O4S2
Molecular Weight680.61 g/mol
Exact Mass679.06
IUPAC NameN-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@H]1[C@@H]3C[C@@H]([C@@H]1S2)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]31)Nc1ccc(Cl)cc1
InChIInChI=1S/C33H24Cl2FN3O4S2/c34-16-3-9-19(10-4-16)37-23(40)14-38-32-29(45-33(38)43)24(15-1-7-18(36)8-2-15)25-21-13-22(28(25)44-32)27-26(21)30(41)39(31(27)42)20-11-5-17(35)6-12-20/h1-12,21-22,24-28H,13-14H2,(H,37,40)/t21-,22+,24-,25+,26+,27+,28-/m0/s1
InChIKeyUFKPLDGNFFEIHS-MQXJJJFOSA-N
XLogP6.67
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide with MolForge

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Related Compounds

2-[14-(4-chlorophenyl)-9-(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-5-yl]-N-(4-methoxyphenyl)acetamide
CID 18859548
2-[9-(4-chlorophenyl)-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-5-yl]-N-(4-hydroxyphenyl)acetamide
CID 18859659
2-[9-(4-tert-butylphenyl)-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-5-yl]-N-(4-fluorophenyl)acetamide
CID 18859596
ethyl 4-[[2-[9-(4-chlorophenyl)-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-5-yl]acetyl]amino]benzoate
CID 18859652
ethyl 2-[9-(4-chlorophenyl)-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-5-yl]acetate
CID 18859644
2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43848703
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-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-5-yl]acetamide
CID 18859468
2-[9-(4-tert-butylphenyl)-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-5-yl]-N-(3-methylphenyl)acetamide
CID 18859624
2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-(4-fluorophenyl)acetamide
CID 18859416
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-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-5-yl]acetamide
CID 18859414
2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43848706
4-[[2-[14-(4-chlorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoic acid
CID 18859711

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide (CID 99661980) is N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@H]1[C@@H]3C[C@@H]([C@@H]1S2)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]31)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide?
The InChIKey is UFKPLDGNFFEIHS-MQXJJJFOSA-N. The full InChI is InChI=1S/C33H24Cl2FN3O4S2/c34-16-3-9-19(10-4-16)37-23(40)14-38-32-29(45-33(38)43)24(15-1-7-18(36)8-2-15)25-21-13-22(28(25)44-32)27-26(21)30(41)39(31(27)42)20-11-5-17(35)6-12-20/h1-12,21-22,24-28H,13-14H2,(H,37,40)/t21-,22+,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide?
N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide has a molecular weight of 680.61 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(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-5-yl]acetamide is sourced from PubChem (CID 99661980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).