3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid

C31H29N3O9S2 — CID 19255491

About 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid

3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid (PubChem CID 19255491) has the molecular formula C31H29N3O9S2 and a molecular weight of 651.72 g/mol. Its IUPAC name is 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid
• PubChem CID: 19255491
• Molecular Formula: C31H29N3O9S2
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.13
• IUPAC Name: 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C31H29N3O9S2/c1-42-19-10-13(2-7-18(19)43-12-20(36)32-14-3-5-15(35)6-4-14)22-23-16-11-17(26(23)44-28-27(22)45-31(41)33-28)25-24(16)29(39)34(30(25)40)9-8-21(37)38/h2-7,10,16-17,22-26,35H,8-9,11-12H2,1H3,(H,32,36)(H,33,41)(H,37,38)
• InChIKey: VPRZPNAMOHXRHF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 175.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid?

The IUPAC name of 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid (CID 19255491) is 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid.

What is the SMILES notation for 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid?

The canonical SMILES for 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(O)cc1.

What is the InChIKey of 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid?

The InChIKey is VPRZPNAMOHXRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O9S2/c1-42-19-10-13(2-7-18(19)43-12-20(36)32-14-3-5-15(35)6-4-14)22-23-16-11-17(26(23)44-28-27(22)45-31(41)33-28)25-24(16)29(39)34(30(25)40)9-8-21(37)38/h2-7,10,16-17,22-26,35H,8-9,11-12H2,1H3,(H,32,36)(H,33,41)(H,37,38).

What are the key properties of 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid?

3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid has a molecular weight of 651.72 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid is sourced from PubChem (CID 19255491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).