6-[(9S)-9-[4-(2-anilino-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]hexanoic acid

C34H35N3O8S2 — CID 19255732

About 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid

6-[(9S)-9-[4-(2-anilino-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]hexanoic acid (PubChem CID 19255732) has the molecular formula C34H35N3O8S2 and a molecular weight of 677.80 g/mol. Its IUPAC name is 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid
• PubChem CID: 19255732
• Molecular Formula: C34H35N3O8S2
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.19
• IUPAC Name: 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCCCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C34H35N3O8S2/c1-44-22-14-17(11-12-21(22)45-16-23(38)35-18-8-4-2-5-9-18)25-26-19-15-20(29(26)46-31-30(25)47-34(43)36-31)28-27(19)32(41)37(33(28)42)13-7-3-6-10-24(39)40/h2,4-5,8-9,11-12,14,19-20,25-29H,3,6-7,10,13,15-16H2,1H3,(H,35,38)(H,36,43)(H,39,40)
• InChIKey: XGNAYFQMGZPUPW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	4.58
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid?

The IUPAC name of 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid (CID 19255732) is 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid.

What is the SMILES notation for 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid?

The canonical SMILES for 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCCCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid?

The InChIKey is XGNAYFQMGZPUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O8S2/c1-44-22-14-17(11-12-21(22)45-16-23(38)35-18-8-4-2-5-9-18)25-26-19-15-20(29(26)46-31-30(25)47-34(43)36-31)28-27(19)32(41)37(33(28)42)13-7-3-6-10-24(39)40/h2,4-5,8-9,11-12,14,19-20,25-29H,3,6-7,10,13,15-16H2,1H3,(H,35,38)(H,36,43)(H,39,40).

What are the key properties of 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid?

6-[(9S)-9-[4-(2-anilino-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]hexanoic acid has a molecular weight of 677.80 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(9S)-9-[4-(2-anilino-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]hexanoic acid is sourced from PubChem (CID 19255732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).