2-[(9S)-9-[2-[2-(4-fluoroanilino)-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

C30H26FN3O7S2 — CID 19255393

About 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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

2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 19255393) has the molecular formula C30H26FN3O7S2 and a molecular weight of 623.68 g/mol. Its IUPAC name is 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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: 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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: 19255393
• Molecular Formula: C30H26FN3O7S2
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.12
• IUPAC Name: 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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: CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccc(F)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C30H26FN3O7S2/c1-12(29(38)39)34-27(36)22-16-10-17(23(22)28(34)37)24-21(16)20(25-26(42-24)33-30(40)43-25)15-4-2-3-5-18(15)41-11-19(35)32-14-8-6-13(31)7-9-14/h2-9,12,16-17,20-24H,10-11H2,1H3,(H,32,35)(H,33,40)(H,38,39)
• InChIKey: HDHHAGYZTOCBGR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(9S)-9-[2-[2-(4-fluoroanilino)-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 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 19255393) is 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccc(F)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 HDHHAGYZTOCBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O7S2/c1-12(29(38)39)34-27(36)22-16-10-17(23(22)28(34)37)24-21(16)20(25-26(42-24)33-30(40)43-25)15-4-2-3-5-18(15)41-11-19(35)32-14-8-6-13(31)7-9-14/h2-9,12,16-17,20-24H,10-11H2,1H3,(H,32,35)(H,33,40)(H,38,39).

What are the key properties of 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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?

2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 623.68 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 19255393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).