4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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

C32H30FN3O8S2 — CID 19255609

About 4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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 19255609) has the molecular formula C32H30FN3O8S2 and a molecular weight of 667.74 g/mol. Its IUPAC name is 4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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: 19255609
• Molecular Formula: C32H30FN3O8S2
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.15
• IUPAC Name: 4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C32H30FN3O8S2/c1-43-20-11-14(4-9-19(20)44-13-21(37)34-16-7-5-15(33)6-8-16)23-24-17-12-18(27(24)45-29-28(23)46-32(42)35-29)26-25(17)30(40)36(31(26)41)10-2-3-22(38)39/h4-9,11,17-18,23-27H,2-3,10,12-13H2,1H3,(H,34,37)(H,35,42)(H,38,39)
• InChIKey: XYLBJOAMPSQLNI-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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 19255609) is 4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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 COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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 XYLBJOAMPSQLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O8S2/c1-43-20-11-14(4-9-19(20)44-13-21(37)34-16-7-5-15(33)6-8-16)23-24-17-12-18(27(24)45-29-28(23)46-32(42)35-29)26-25(17)30(40)36(31(26)41)10-2-3-22(38)39/h4-9,11,17-18,23-27H,2-3,10,12-13H2,1H3,(H,34,37)(H,35,42)(H,38,39).

What are the key properties of 4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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 667.74 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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 19255609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).