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

C33H27BrN2O4S2 — CID 19250492

About (1R,2R,9R,10S,11S,12S,16R)-9-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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 19250492) has the molecular formula C33H27BrN2O4S2 and a molecular weight of 659.63 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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: 19250492
• Molecular Formula: C33H27BrN2O4S2
• Molecular Weight: 659.63 g/mol
• Exact Mass: 658.06
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cc(Br)ccc3OCc3ccccc3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C33H27BrN2O4S2/c1-16-7-10-19(11-8-16)36-31(37)26-21-14-22(27(26)32(36)38)28-25(21)24(29-30(41-28)35-33(39)42-29)20-13-18(34)9-12-23(20)40-15-17-5-3-2-4-6-17/h2-13,21-22,24-28H,14-15H2,1H3,(H,35,39)/t21-,22-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: VKFNXTXALFRGLK-TVJAQQDDSA-N
• XLogP: 6.76
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	6.76
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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250492) is (1R,2R,9R,10S,11S,12S,16R)-9-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cc(Br)ccc3OCc3ccccc3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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 VKFNXTXALFRGLK-TVJAQQDDSA-N. The full InChI is InChI=1S/C33H27BrN2O4S2/c1-16-7-10-19(11-8-16)36-31(37)26-21-14-22(27(26)32(36)38)28-25(21)24(29-30(41-28)35-33(39)42-29)20-13-18(34)9-12-23(20)40-15-17-5-3-2-4-6-17/h2-13,21-22,24-28H,14-15H2,1H3,(H,35,39)/t21-,22-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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 659.63 g/mol, XLogP of 6.76, 5 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-(5-bromo-2-phenylmethoxyphenyl)-14-(4-methylphenyl)-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 19250492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).