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

C41H39F3N6O9 — CID 69142767

IUPACbenzyl (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
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccc(N=C(N)N)cc2)c1)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C39H38N6O7.C2HF3O2/c1-25(46)43-34(38(49)50-2)21-30-12-11-27(22-40)19-35(30)51-24-33(17-18-36(47)52-23-26-7-4-3-5-8-26)44-37(48)31-10-6-9-29(20-31)28-13-15-32(16-14-28)45-39(41)42;3-2(4,5)1(6)7/h3-16,19-21,33H,17-18,23-24H2,1-2H3,(H,43,46)(H,44,48)(H4,41,42,45);(H,6,7)/t33-;/m1./s1
InChIKeyYIGHCJDENWOSFX-MGDILKBHSA-N
MW816.79 g/mol
LogP5.11
Rot. Bonds15

About 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

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 (PubChem CID 69142767) has the molecular formula C41H39F3N6O9 and a molecular weight of 816.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID69142767
Molecular FormulaC41H39F3N6O9
Molecular Weight816.79 g/mol
Exact Mass816.27
IUPAC Namebenzyl (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
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccc(N=C(N)N)cc2)c1)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C39H38N6O7.C2HF3O2/c1-25(46)43-34(38(49)50-2)21-30-12-11-27(22-40)19-35(30)51-24-33(17-18-36(47)52-23-26-7-4-3-5-8-26)44-37(48)31-10-6-9-29(20-31)28-13-15-32(16-14-28)45-39(41)42;3-2(4,5)1(6)7/h3-16,19-21,33H,17-18,23-24H2,1-2H3,(H,43,46)(H,44,48)(H4,41,42,45);(H,6,7)/t33-;/m1./s1
InChIKeyYIGHCJDENWOSFX-MGDILKBHSA-N
XLogP5.11
TPSA245.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.79
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-pyridin-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
CID 69143934
benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate
CID 69143128
benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 110189158
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
methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate
CID 59831466
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate
CID 89260109
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524386

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-[4-(diaminomethylideneamino)phenyl]benzoyl]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-[4-(diaminomethylideneamino)phenyl]benzoyl]amino]pentanoate;2,2,2-trifluoroacetic acid (CID 69142767) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccc(N=C(N)N)cc2)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-[4-(diaminomethylideneamino)phenyl]benzoyl]amino]pentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is YIGHCJDENWOSFX-MGDILKBHSA-N. The full InChI is InChI=1S/C39H38N6O7.C2HF3O2/c1-25(46)43-34(38(49)50-2)21-30-12-11-27(22-40)19-35(30)51-24-33(17-18-36(47)52-23-26-7-4-3-5-8-26)44-37(48)31-10-6-9-29(20-31)28-13-15-32(16-14-28)45-39(41)42;3-2(4,5)1(6)7/h3-16,19-21,33H,17-18,23-24H2,1-2H3,(H,43,46)(H,44,48)(H4,41,42,45);(H,6,7)/t33-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 816.79 g/mol, XLogP of 5.11, 15 rotatable bonds, 5 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-[4-(diaminomethylideneamino)phenyl]benzoyl]amino]pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69142767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).