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

C30H30N2O4S2 — CID 19250826

About (1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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 19250826) has the molecular formula C30H30N2O4S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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: 19250826
• Molecular Formula: C30H30N2O4S2
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.16
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3ccc(C(C)(C)C)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C30H30N2O4S2/c1-30(2,3)15-7-5-14(6-8-15)20-21-18-13-19(24(21)37-26-25(20)38-29(35)31-26)23-22(18)27(33)32(28(23)34)16-9-11-17(36-4)12-10-16/h5-12,18-24H,13H2,1-4H3,(H,31,35)/t18-,19-,20+,21+,22+,23+,24-/m1/s1
• InChIKey: PFJSZCUHLFGIEM-DCQIOEQRSA-N
• XLogP: 5.42
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.42
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,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250826) is (1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3ccc(C(C)(C)C)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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 PFJSZCUHLFGIEM-DCQIOEQRSA-N. The full InChI is InChI=1S/C30H30N2O4S2/c1-30(2,3)15-7-5-14(6-8-15)20-21-18-13-19(24(21)37-26-25(20)38-29(35)31-26)23-22(18)27(33)32(28(23)34)16-9-11-17(36-4)12-10-16/h5-12,18-24H,13H2,1-4H3,(H,31,35)/t18-,19-,20+,21+,22+,23+,24-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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 546.71 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-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 19250826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).