4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid

C29H30BrN3O8S2 — CID 19255686

About 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid

4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid (PubChem CID 19255686) has the molecular formula C29H30BrN3O8S2 and a molecular weight of 692.61 g/mol. Its IUPAC name is 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid
• PubChem CID: 19255686
• Molecular Formula: C29H30BrN3O8S2
• Molecular Weight: 692.61 g/mol
• Exact Mass: 691.07
• IUPAC Name: 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)N2CCOCC2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C29H30BrN3O8S2/c30-13-3-4-17(41-12-18(34)32-6-8-40-9-7-32)14(10-13)20-21-15-11-16(24(21)42-26-25(20)43-29(39)31-26)23-22(15)27(37)33(28(23)38)5-1-2-19(35)36/h3-4,10,15-16,20-24H,1-2,5-9,11-12H2,(H,31,39)(H,35,36)
• InChIKey: KCSKEEAKPLWBGL-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 146.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.61
LogP ≤ 5	2.77
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 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid?

The IUPAC name of 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid (CID 19255686) is 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid.

What is the SMILES notation for 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid?

The canonical SMILES for 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid is O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)N2CCOCC2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid?

The InChIKey is KCSKEEAKPLWBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O8S2/c30-13-3-4-17(41-12-18(34)32-6-8-40-9-7-32)14(10-13)20-21-15-11-16(24(21)42-26-25(20)43-29(39)31-26)23-22(15)27(37)33(28(23)38)5-1-2-19(35)36/h3-4,10,15-16,20-24H,1-2,5-9,11-12H2,(H,31,39)(H,35,36).

What are the key properties of 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid?

4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid has a molecular weight of 692.61 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9S)-9-[5-bromo-2-(2-morpholin-4-yl-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]butanoic acid is sourced from PubChem (CID 19255686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).