2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

C21H17BrN2O5S2 — CID 21481099

About 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (PubChem CID 21481099) has the molecular formula C21H17BrN2O5S2 and a molecular weight of 521.41 g/mol. Its IUPAC name is 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
• PubChem CID: 21481099
• Molecular Formula: C21H17BrN2O5S2
• Molecular Weight: 521.41 g/mol
• Exact Mass: 519.98
• IUPAC Name: 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H](c2ccc(Br)cc2)c2sc(=O)[nH]c2S[C@@H]31
• InChI: InChI=1S/C21H17BrN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)/t9-,10-,12-,13-,14+,15+,16-/m0/s1
• InChIKey: BKXAIHBEWJHDDZ-GHNCLLAVSA-N
• XLogP: 2.76
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
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 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid?

The IUPAC name of 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (CID 21481099) is 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.

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

The canonical SMILES for 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H](c2ccc(Br)cc2)c2sc(=O)[nH]c2S[C@@H]31.

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

The InChIKey is BKXAIHBEWJHDDZ-GHNCLLAVSA-N. The full InChI is InChI=1S/C21H17BrN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)/t9-,10-,12-,13-,14+,15+,16-/m0/s1.

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

2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid has a molecular weight of 521.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is sourced from PubChem (CID 21481099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).