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

C32H25ClN2O4S2 — CID 43849604

About (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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 43849604) has the molecular formula C32H25ClN2O4S2 and a molecular weight of 601.15 g/mol. Its IUPAC name is (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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: 43849604
• Molecular Formula: C32H25ClN2O4S2
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.09
• IUPAC Name: (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1C2C(C(=O)N1c1ccccc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3ccccc3OCc3ccc(Cl)cc3)C21
• InChI: InChI=1S/C32H25ClN2O4S2/c33-17-12-10-16(11-13-17)15-39-22-9-5-4-8-19(22)23-24-20-14-21(27(24)40-29-28(23)41-32(38)34-29)26-25(20)30(36)35(31(26)37)18-6-2-1-3-7-18/h1-13,20-21,23-27H,14-15H2,(H,34,38)/t20-,21-,23?,24?,25?,26?,27?/m1/s1
• InChIKey: CGDXXAZWQGWOSD-BOKKFIIESA-N
• XLogP: 6.35
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849604) is (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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=C1C2C(C(=O)N1c1ccccc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3ccccc3OCc3ccc(Cl)cc3)C21.

What is the InChIKey of (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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 CGDXXAZWQGWOSD-BOKKFIIESA-N. The full InChI is InChI=1S/C32H25ClN2O4S2/c33-17-12-10-16(11-13-17)15-39-22-9-5-4-8-19(22)23-24-20-14-21(27(24)40-29-28(23)41-32(38)34-29)26-25(20)30(36)35(31(26)37)18-6-2-1-3-7-18/h1-13,20-21,23-27H,14-15H2,(H,34,38)/t20-,21-,23?,24?,25?,26?,27?/m1/s1.

What are the key properties of (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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 601.15 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-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 43849604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).