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

C39H35F3N4O9 — CID 69143934

IUPACbenzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2cccnc2)c1)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O7.C2HF3O2/c1-25(42)40-33(37(45)46-2)20-29-14-13-27(21-38)18-34(29)47-24-32(15-16-35(43)48-23-26-8-4-3-5-9-26)41-36(44)30-11-6-10-28(19-30)31-12-7-17-39-22-31;3-2(4,5)1(6)7/h3-14,17-20,22,32H,15-16,23-24H2,1-2H3,(H,40,42)(H,41,44);(H,6,7)/t32-;/m1./s1
InChIKeyAMQJMUBGBYYHGQ-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-3-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-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid (PubChem CID 69143934) 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-3-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-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
PubChem CID69143934
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-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2cccnc2)c1)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O7.C2HF3O2/c1-25(42)40-33(37(45)46-2)20-29-14-13-27(21-38)18-34(29)47-24-32(15-16-35(43)48-23-26-8-4-3-5-9-26)41-36(44)30-11-6-10-28(19-30)31-12-7-17-39-22-31;3-2(4,5)1(6)7/h3-14,17-20,22,32H,15-16,23-24H2,1-2H3,(H,40,42)(H,41,44);(H,6,7)/t32-;/m1./s1
InChIKeyAMQJMUBGBYYHGQ-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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Related Compounds

benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate
CID 69144732
benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[[3-[4-(diaminomethylideneamino)phenyl]benzoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 69142767
benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate
CID 69143128
(3R)-3-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]hexanoic acid
CID 124883319
tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91349291
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932958
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 67827899
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
(2S)-4-phenyl-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid
CID 146099236
benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
CID 139821432
benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
CID 133413172
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841

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-3-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-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid (CID 69143934) is benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-3-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-3-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-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid is COC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2cccnc2)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-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is AMQJMUBGBYYHGQ-RYWNGCACSA-N. The full InChI is InChI=1S/C37H34N4O7.C2HF3O2/c1-25(42)40-33(37(45)46-2)20-29-14-13-27(21-38)18-34(29)47-24-32(15-16-35(43)48-23-26-8-4-3-5-9-26)41-36(44)30-11-6-10-28(19-30)31-12-7-17-39-22-31;3-2(4,5)1(6)7/h3-14,17-20,22,32H,15-16,23-24H2,1-2H3,(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-3-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-3-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-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69143934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).