(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C32H24Cl2N2O3S2 — CID 124711825

IUPAC(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)n(Cc4ccccc4)c2S[C@H]31
InChIInChI=1S/C32H24Cl2N2O3S2/c33-18-8-6-17(7-9-18)23-24-21-14-22(26-25(21)29(37)36(30(26)38)20-12-10-19(34)11-13-20)27(24)40-31-28(23)41-32(39)35(31)15-16-4-2-1-3-5-16/h1-13,21-27H,14-15H2/t21-,22-,23+,24-,25+,26-,27-/m1/s1
InChIKeyRDJBLQOEINHEDU-GNIBRYFQSA-N
MW619.60 g/mol
LogP6.94
Rot. Bonds4

About (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 124711825) has the molecular formula C32H24Cl2N2O3S2 and a molecular weight of 619.60 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID124711825
Molecular FormulaC32H24Cl2N2O3S2
Molecular Weight619.60 g/mol
Exact Mass618.06
IUPAC Name(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)n(Cc4ccccc4)c2S[C@H]31
InChIInChI=1S/C32H24Cl2N2O3S2/c33-18-8-6-17(7-9-18)23-24-21-14-22(26-25(21)29(37)36(30(26)38)20-12-10-19(34)11-13-20)27(24)40-31-28(23)41-32(39)35(31)15-16-4-2-1-3-5-16/h1-13,21-27H,14-15H2/t21-,22-,23+,24-,25+,26-,27-/m1/s1
InChIKeyRDJBLQOEINHEDU-GNIBRYFQSA-N
XLogP6.94
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

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
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-[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
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
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
(1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98144462
9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
CID 18865827
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
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
(1R,2R,9S,10R,11R,12R,16S)-9-(4-chlorophenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151908
(1R,2S,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151914

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 124711825) is (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)n(Cc4ccccc4)c2S[C@H]31.
What is the InChIKey of (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is RDJBLQOEINHEDU-GNIBRYFQSA-N. The full InChI is InChI=1S/C32H24Cl2N2O3S2/c33-18-8-6-17(7-9-18)23-24-21-14-22(26-25(21)29(37)36(30(26)38)20-12-10-19(34)11-13-20)27(24)40-31-28(23)41-32(39)35(31)15-16-4-2-1-3-5-16/h1-13,21-27H,14-15H2/t21-,22-,23+,24-,25+,26-,27-/m1/s1.
What are the key properties of (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 619.60 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 124711825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).