2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide

C33H24BrClN4O7S2 — CID 19253035

About 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 19253035) has the molecular formula C33H24BrClN4O7S2 and a molecular weight of 768.07 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 19253035
• Molecular Formula: C33H24BrClN4O7S2
• Molecular Weight: 768.07 g/mol
• Exact Mass: 766.00
• IUPAC Name: 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)[C@H]12)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H24BrClN4O7S2/c34-14-1-10-22(46-13-23(40)36-16-4-2-15(35)3-5-16)19(11-14)24-25-20-12-21(28(25)47-30-29(24)48-33(43)37-30)27-26(20)31(41)38(32(27)42)17-6-8-18(9-7-17)39(44)45/h1-11,20-21,24-28H,12-13H2,(H,36,40)(H,37,43)/t20-,21-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: DTSULTMFYFQNDI-VNUQONHWSA-N
• XLogP: 6.46
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 19253035) is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)[C@H]12)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is DTSULTMFYFQNDI-VNUQONHWSA-N. The full InChI is InChI=1S/C33H24BrClN4O7S2/c34-14-1-10-22(46-13-23(40)36-16-4-2-15(35)3-5-16)19(11-14)24-25-20-12-21(28(25)47-30-29(24)48-33(43)37-30)27-26(20)31(41)38(32(27)42)17-6-8-18(9-7-17)39(44)45/h1-11,20-21,24-28H,12-13H2,(H,36,40)(H,37,43)/t20-,21-,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 768.07 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 19253035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).