3-[(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]propanoic acid

C28H28BrN3O8S2 — CID 19255560

About 3-[(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]propanoic acid

3-[(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]propanoic acid (PubChem CID 19255560) has the molecular formula C28H28BrN3O8S2 and a molecular weight of 678.58 g/mol. Its IUPAC name is 3-[(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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(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]propanoic acid
• PubChem CID: 19255560
• Molecular Formula: C28H28BrN3O8S2
• Molecular Weight: 678.58 g/mol
• Exact Mass: 677.05
• IUPAC Name: 3-[(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]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)N2CCOCC2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C28H28BrN3O8S2/c29-12-1-2-16(40-11-17(33)31-5-7-39-8-6-31)13(9-12)19-20-14-10-15(23(20)41-25-24(19)42-28(38)30-25)22-21(14)26(36)32(27(22)37)4-3-18(34)35/h1-2,9,14-15,19-23H,3-8,10-11H2,(H,30,38)(H,34,35)
• InChIKey: VPZADIPAXOJYOZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 146.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.58
LogP ≤ 5	2.38
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-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]propanoic acid?

The IUPAC name of 3-[(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]propanoic acid (CID 19255560) is 3-[(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]propanoic acid.

What is the SMILES notation for 3-[(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]propanoic acid?

The canonical SMILES for 3-[(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]propanoic acid is O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)N2CCOCC2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-[(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]propanoic acid?

The InChIKey is VPZADIPAXOJYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O8S2/c29-12-1-2-16(40-11-17(33)31-5-7-39-8-6-31)13(9-12)19-20-14-10-15(23(20)41-25-24(19)42-28(38)30-25)22-21(14)26(36)32(27(22)37)4-3-18(34)35/h1-2,9,14-15,19-23H,3-8,10-11H2,(H,30,38)(H,34,35).

What are the key properties of 3-[(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]propanoic acid?

3-[(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]propanoic acid has a molecular weight of 678.58 g/mol, XLogP of 2.38, 7 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-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]propanoic acid is sourced from PubChem (CID 19255560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).