(2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid

C45H61F2N3O15S — CID 177094615

About (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid

(2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid (PubChem CID 177094615) has the molecular formula C45H61F2N3O15S and a molecular weight of 954.05 g/mol. Its IUPAC name is (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid
• PubChem CID: 177094615
• Molecular Formula: C45H61F2N3O15S
• Molecular Weight: 954.05 g/mol
• Exact Mass: 953.38
• IUPAC Name: (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid
• SMILES: CCOC(=O)CCC(=O)c1cc2c(F)c(OCCCOc3c(OC)cc4c(c3F)CN(C(=O)C[C@H](C(=O)O)C(C)CNC(=O)CCOCCOCCOCCOCCN)C4)c(OC)cc2s1
• InChI: InChI=1S/C45H61F2N3O15S/c1-5-63-40(54)8-7-33(51)37-22-31-36(66-37)24-35(58-4)44(41(31)46)65-12-6-11-64-43-34(57-3)21-29-26-50(27-32(29)42(43)47)39(53)23-30(45(55)56)28(2)25-49-38(52)9-13-59-15-17-61-19-20-62-18-16-60-14-10-48/h21-22,24,28,30H,5-20,23,25-27,48H2,1-4H3,(H,49,52)(H,55,56)/t28?,30-/m0/s1
• InChIKey: PCOQYTYEMZSWQB-TXDWVUBVSA-N
• XLogP: 4.67
• TPSA: 229.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.05
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid?

The IUPAC name of (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid (CID 177094615) is (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid?

The canonical SMILES for (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid is CCOC(=O)CCC(=O)c1cc2c(F)c(OCCCOc3c(OC)cc4c(c3F)CN(C(=O)C[C@H](C(=O)O)C(C)CNC(=O)CCOCCOCCOCCOCCN)C4)c(OC)cc2s1.

What is the InChIKey of (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid?

The InChIKey is PCOQYTYEMZSWQB-TXDWVUBVSA-N. The full InChI is InChI=1S/C45H61F2N3O15S/c1-5-63-40(54)8-7-33(51)37-22-31-36(66-37)24-35(58-4)44(41(31)46)65-12-6-11-64-43-34(57-3)21-29-26-50(27-32(29)42(43)47)39(53)23-30(45(55)56)28(2)25-49-38(52)9-13-59-15-17-61-19-20-62-18-16-60-14-10-48/h21-22,24,28,30H,5-20,23,25-27,48H2,1-4H3,(H,49,52)(H,55,56)/t28?,30-/m0/s1.

What are the key properties of (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid?

(2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid has a molecular weight of 954.05 g/mol, XLogP of 4.67, 33 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-methylbutanoic acid is sourced from PubChem (CID 177094615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).