(1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C32H26N2O3S2 — CID 176535659

About (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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 176535659) has the molecular formula C32H26N2O3S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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: 176535659
• Molecular Formula: C32H26N2O3S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.14
• IUPAC Name: (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4ccc(-c5ccccc5)cc4)C32)cc1
• InChI: InChI=1S/C32H26N2O3S2/c1-16-7-13-20(14-8-16)34-30(35)25-21-15-22(26(25)31(34)36)27-24(21)23(28-29(38-27)33-32(37)39-28)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,21-27H,15H2,1H3,(H,33,37)/t21-,22-,23?,24?,25?,26?,27?/m1/s1
• InChIKey: JBMKXGDVUODSFB-ZFQJWDNMSA-N
• XLogP: 6.09
• TPSA: 70.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 176535659) is (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4ccc(-c5ccccc5)cc4)C32)cc1.

What is the InChIKey of (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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 JBMKXGDVUODSFB-ZFQJWDNMSA-N. The full InChI is InChI=1S/C32H26N2O3S2/c1-16-7-13-20(14-8-16)34-30(35)25-21-15-22(26(25)31(34)36)27-24(21)23(28-29(38-27)33-32(37)39-28)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,21-27H,15H2,1H3,(H,33,37)/t21-,22-,23?,24?,25?,26?,27?/m1/s1.

What are the key properties of (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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 550.71 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-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 176535659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).