6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid

C32H36BrN3O7S2 — CID 19255811

About 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid

6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid (PubChem CID 19255811) has the molecular formula C32H36BrN3O7S2 and a molecular weight of 718.69 g/mol. Its IUPAC name is 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid
• PubChem CID: 19255811
• Molecular Formula: C32H36BrN3O7S2
• Molecular Weight: 718.69 g/mol
• Exact Mass: 717.12
• IUPAC Name: 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)N2CCCCC2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C32H36BrN3O7S2/c33-16-8-9-20(43-15-21(37)35-10-4-2-5-11-35)17(13-16)23-24-18-14-19(27(24)44-29-28(23)45-32(42)34-29)26-25(18)30(40)36(31(26)41)12-6-1-3-7-22(38)39/h8-9,13,18-19,23-27H,1-7,10-12,14-15H2,(H,34,42)(H,38,39)
• InChIKey: WVIWIAAQWDEBPE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 137.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid?

The IUPAC name of 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid (CID 19255811) is 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid.

What is the SMILES notation for 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid?

The canonical SMILES for 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid is O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)N2CCCCC2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid?

The InChIKey is WVIWIAAQWDEBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O7S2/c33-16-8-9-20(43-15-21(37)35-10-4-2-5-11-35)17(13-16)23-24-18-14-19(27(24)44-29-28(23)45-32(42)34-29)26-25(18)30(40)36(31(26)41)12-6-1-3-7-22(38)39/h8-9,13,18-19,23-27H,1-7,10-12,14-15H2,(H,34,42)(H,38,39).

What are the key properties of 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid?

6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid has a molecular weight of 718.69 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(9S)-9-[5-bromo-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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]hexanoic acid is sourced from PubChem (CID 19255811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).