ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate

C34H39FN2O7S3 — CID 123206147

About ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate

ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate (PubChem CID 123206147) has the molecular formula C34H39FN2O7S3 and a molecular weight of 702.89 g/mol. Its IUPAC name is ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate
• PubChem CID: 123206147
• Molecular Formula: C34H39FN2O7S3
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.19
• IUPAC Name: ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate
• SMILES: CCOC(=O)C(CCSC(=O)C(CCSC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)NC(C)=O)NC(C)=O
• InChI: InChI=1S/C34H39FN2O7S3/c1-6-44-33(41)30(36-21(3)38)13-16-46-34(42)31(37-22(4)39)14-15-45-32(40)19-28-20(2)27(26-12-9-24(35)18-29(26)28)17-23-7-10-25(11-8-23)47(5)43/h7-12,17-18,30-31H,6,13-16,19H2,1-5H3,(H,36,38)(H,37,39)
• InChIKey: CFFQNAGPKOKRJS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 135.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate?

The IUPAC name of ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate (CID 123206147) is ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate.

What is the SMILES notation for ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate?

The canonical SMILES for ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate is CCOC(=O)C(CCSC(=O)C(CCSC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)NC(C)=O)NC(C)=O.

What is the InChIKey of ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate?

The InChIKey is CFFQNAGPKOKRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O7S3/c1-6-44-33(41)30(36-21(3)38)13-16-46-34(42)31(37-22(4)39)14-15-45-32(40)19-28-20(2)27(26-12-9-24(35)18-29(26)28)17-23-7-10-25(11-8-23)47(5)43/h7-12,17-18,30-31H,6,13-16,19H2,1-5H3,(H,36,38)(H,37,39).

What are the key properties of ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate?

ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate has a molecular weight of 702.89 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate is sourced from PubChem (CID 123206147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).