3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid

C26H25BrN2O8S2 — CID 19255566

About 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid

3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid (PubChem CID 19255566) has the molecular formula C26H25BrN2O8S2 and a molecular weight of 637.53 g/mol. Its IUPAC name is 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid
• PubChem CID: 19255566
• Molecular Formula: C26H25BrN2O8S2
• Molecular Weight: 637.53 g/mol
• Exact Mass: 636.02
• IUPAC Name: 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid
• SMILES: CCOC(=O)COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CCC(=O)O)C(=O)C34)C12
• InChI: InChI=1S/C26H25BrN2O8S2/c1-2-36-16(32)9-37-14-4-3-10(27)7-11(14)17-18-12-8-13(21(18)38-23-22(17)39-26(35)28-23)20-19(12)24(33)29(25(20)34)6-5-15(30)31/h3-4,7,12-13,17-21H,2,5-6,8-9H2,1H3,(H,28,35)(H,30,31)
• InChIKey: YUZHOGXUCWAIOM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 143.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.53
LogP ≤ 5	3.09
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid?

The IUPAC name of 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid (CID 19255566) is 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid.

What is the SMILES notation for 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid?

The canonical SMILES for 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid is CCOC(=O)COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CCC(=O)O)C(=O)C34)C12.

What is the InChIKey of 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid?

The InChIKey is YUZHOGXUCWAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O8S2/c1-2-36-16(32)9-37-14-4-3-10(27)7-11(14)17-18-12-8-13(21(18)38-23-22(17)39-26(35)28-23)20-19(12)24(33)29(25(20)34)6-5-15(30)31/h3-4,7,12-13,17-21H,2,5-6,8-9H2,1H3,(H,28,35)(H,30,31).

What are the key properties of 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid?

3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid has a molecular weight of 637.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-9-[5-bromo-2-(2-ethoxy-2-oxoethoxy)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]propanoic acid is sourced from PubChem (CID 19255566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).