4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid

C38H43F3N2O11 — CID 89161078

IUPAC4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(O[C@@H]2C[C@@H](COC(=O)CCC(=O)O)N(C(=O)COCCOCCNC(=O)C(F)(F)F)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H43F3N2O11/c1-49-30-12-8-27(9-13-30)37(26-6-4-3-5-7-26,28-10-14-31(50-2)15-11-28)54-32-22-29(24-53-35(47)17-16-34(45)46)43(23-32)33(44)25-52-21-20-51-19-18-42-36(48)38(39,40)41/h3-15,29,32H,16-25H2,1-2H3,(H,42,48)(H,45,46)/t29-,32+/m0/s1
InChIKeyNZMKKFKCUYBBNW-BHDXBOSCSA-N
MW760.76 g/mol
LogP4.10
Rot. Bonds20

About 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 89161078) has the molecular formula C38H43F3N2O11 and a molecular weight of 760.76 g/mol. Its IUPAC name is 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID89161078
Molecular FormulaC38H43F3N2O11
Molecular Weight760.76 g/mol
Exact Mass760.28
IUPAC Name4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(O[C@@H]2C[C@@H](COC(=O)CCC(=O)O)N(C(=O)COCCOCCNC(=O)C(F)(F)F)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H43F3N2O11/c1-49-30-12-8-27(9-13-30)37(26-6-4-3-5-7-26,28-10-14-31(50-2)15-11-28)54-32-22-29(24-53-35(47)17-16-34(45)46)43(23-32)33(44)25-52-21-20-51-19-18-42-36(48)38(39,40)41/h3-15,29,32H,16-25H2,1-2H3,(H,42,48)(H,45,46)/t29-,32+/m0/s1
InChIKeyNZMKKFKCUYBBNW-BHDXBOSCSA-N
XLogP4.10
TPSA159.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.76
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid (CID 89161078) is 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid is COc1ccc(C(O[C@@H]2C[C@@H](COC(=O)CCC(=O)O)N(C(=O)COCCOCCNC(=O)C(F)(F)F)C2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is NZMKKFKCUYBBNW-BHDXBOSCSA-N. The full InChI is InChI=1S/C38H43F3N2O11/c1-49-30-12-8-27(9-13-30)37(26-6-4-3-5-7-26,28-10-14-31(50-2)15-11-28)54-32-22-29(24-53-35(47)17-16-34(45)46)43(23-32)33(44)25-52-21-20-51-19-18-42-36(48)38(39,40)41/h3-15,29,32H,16-25H2,1-2H3,(H,42,48)(H,45,46)/t29-,32+/m0/s1.
What are the key properties of 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 760.76 g/mol, XLogP of 4.10, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]acetyl]pyrrolidin-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89161078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).