benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid

C39H35F3N4O9 — CID 69144034

IUPACbenzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccncc2)c1)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O7.C2HF3O2/c1-25(42)40-33(37(45)46-2)21-30-12-11-27(22-38)19-34(30)47-24-32(13-14-35(43)48-23-26-7-4-3-5-8-26)41-36(44)31-10-6-9-29(20-31)28-15-17-39-18-16-28;3-2(4,5)1(6)7/h3-12,15-21,32H,13-14,23-24H2,1-2H3,(H,40,42)(H,41,44);(H,6,7)/t32-;/m1./s1
InChIKeyDQTQIYKJYSAIEV-RYWNGCACSA-N
MW760.72 g/mol
LogP5.60
Rot. Bonds14

About benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid

benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid (PubChem CID 69144034) has the molecular formula C39H35F3N4O9 and a molecular weight of 760.72 g/mol. Its IUPAC name is benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
PubChem CID69144034
Molecular FormulaC39H35F3N4O9
Molecular Weight760.72 g/mol
Exact Mass760.24
IUPAC Namebenzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccncc2)c1)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O7.C2HF3O2/c1-25(42)40-33(37(45)46-2)21-30-12-11-27(22-38)19-34(30)47-24-32(13-14-35(43)48-23-26-7-4-3-5-8-26)41-36(44)31-10-6-9-29(20-31)28-15-17-39-18-16-28;3-2(4,5)1(6)7/h3-12,15-21,32H,13-14,23-24H2,1-2H3,(H,40,42)(H,41,44);(H,6,7)/t32-;/m1./s1
InChIKeyDQTQIYKJYSAIEV-RYWNGCACSA-N
XLogP5.60
TPSA194.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.72
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid (CID 69144034) is benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid is COC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccncc2)c1)NC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DQTQIYKJYSAIEV-RYWNGCACSA-N. The full InChI is InChI=1S/C37H34N4O7.C2HF3O2/c1-25(42)40-33(37(45)46-2)21-30-12-11-27(22-38)19-34(30)47-24-32(13-14-35(43)48-23-26-7-4-3-5-8-26)41-36(44)31-10-6-9-29(20-31)28-15-17-39-18-16-28;3-2(4,5)1(6)7/h3-12,15-21,32H,13-14,23-24H2,1-2H3,(H,40,42)(H,41,44);(H,6,7)/t32-;/m1./s1.
What are the key properties of benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid?
benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 760.72 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69144034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).