naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

C40H37F3N4O8 — CID 44528742

IUPACnaphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(=O)Oc2cccc3ccccc23)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H36N4O6.C2HF3O2/c43-31-16-8-25(9-17-31)22-34(36(45)39-30-20-21-42(24-30)23-26-10-18-32(44)19-11-26)41-38(47)40-29-14-12-28(13-15-29)37(46)48-35-7-3-5-27-4-1-2-6-33(27)35;3-2(4,5)1(6)7/h1-19,30,34,43-44H,20-24H2,(H,39,45)(H2,40,41,47);(H,6,7)/t30?,34-;/m0./s1
InChIKeyJPZHJHLWVMKCJO-SYIUSAPFSA-N
MW758.75 g/mol
LogP6.23
Rot. Bonds10

About naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44528742) has the molecular formula C40H37F3N4O8 and a molecular weight of 758.75 g/mol. Its IUPAC name is naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namenaphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44528742
Molecular FormulaC40H37F3N4O8
Molecular Weight758.75 g/mol
Exact Mass758.26
IUPAC Namenaphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(=O)Oc2cccc3ccccc23)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H36N4O6.C2HF3O2/c43-31-16-8-25(9-17-31)22-34(36(45)39-30-20-21-42(24-30)23-26-10-18-32(44)19-11-26)41-38(47)40-29-14-12-28(13-15-29)37(46)48-35-7-3-5-27-4-1-2-6-33(27)35;3-2(4,5)1(6)7/h1-19,30,34,43-44H,20-24H2,(H,39,45)(H2,40,41,47);(H,6,7)/t30?,34-;/m0./s1
InChIKeyJPZHJHLWVMKCJO-SYIUSAPFSA-N
XLogP6.23
TPSA177.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.75
LogP ≤ 56.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (CID 44528742) is naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(=O)Oc2cccc3ccccc23)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is JPZHJHLWVMKCJO-SYIUSAPFSA-N. The full InChI is InChI=1S/C38H36N4O6.C2HF3O2/c43-31-16-8-25(9-17-31)22-34(36(45)39-30-20-21-42(24-30)23-26-10-18-32(44)19-11-26)41-38(47)40-29-14-12-28(13-15-29)37(46)48-35-7-3-5-27-4-1-2-6-33(27)35;3-2(4,5)1(6)7/h1-19,30,34,43-44H,20-24H2,(H,39,45)(H2,40,41,47);(H,6,7)/t30?,34-;/m0./s1.
What are the key properties of naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 758.75 g/mol, XLogP of 6.23, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).