benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate

C39H34N4O7 — CID 69144732

IUPACbenzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate
SMILESCOC(=O)/C(=C\c1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccc(C#N)cc2)c1)NC(C)=O
InChIInChI=1S/C39H34N4O7/c1-26(44)42-35(39(47)48-2)21-32-16-13-29(23-41)19-36(32)49-25-34(17-18-37(45)50-24-28-7-4-3-5-8-28)43-38(46)33-10-6-9-31(20-33)30-14-11-27(22-40)12-15-30/h3-16,19-21,34H,17-18,24-25H2,1-2H3,(H,42,44)(H,43,46)/b35-21+/t34-/m1/s1
InChIKeyFADFYGMXRUHVCW-CJBXRMFZSA-N
MW670.72 g/mol
LogP5.45
Rot. Bonds14

About benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate

benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate (PubChem CID 69144732) has the molecular formula C39H34N4O7 and a molecular weight of 670.72 g/mol. Its IUPAC name is benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate
PubChem CID69144732
Molecular FormulaC39H34N4O7
Molecular Weight670.72 g/mol
Exact Mass670.24
IUPAC Namebenzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate
SMILESCOC(=O)/C(=C\c1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccc(C#N)cc2)c1)NC(C)=O
InChIInChI=1S/C39H34N4O7/c1-26(44)42-35(39(47)48-2)21-32-16-13-29(23-41)19-36(32)49-25-34(17-18-37(45)50-24-28-7-4-3-5-8-28)43-38(46)33-10-6-9-31(20-33)30-14-11-27(22-40)12-15-30/h3-16,19-21,34H,17-18,24-25H2,1-2H3,(H,42,44)(H,43,46)/b35-21+/t34-/m1/s1
InChIKeyFADFYGMXRUHVCW-CJBXRMFZSA-N
XLogP5.45
TPSA167.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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 (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
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
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate
CID 59831466
benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
CID 139821432
(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132798
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate
CID 54357078

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate?
The IUPAC name of benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate (CID 69144732) is benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate.
What is the SMILES notation for benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate?
The canonical SMILES for benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate is COC(=O)/C(=C\c1ccc(C#N)cc1OC[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccc(C#N)cc2)c1)NC(C)=O.
What is the InChIKey of benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate?
The InChIKey is FADFYGMXRUHVCW-CJBXRMFZSA-N. The full InChI is InChI=1S/C39H34N4O7/c1-26(44)42-35(39(47)48-2)21-32-16-13-29(23-41)19-36(32)49-25-34(17-18-37(45)50-24-28-7-4-3-5-8-28)43-38(46)33-10-6-9-31(20-33)30-14-11-27(22-40)12-15-30/h3-16,19-21,34H,17-18,24-25H2,1-2H3,(H,42,44)(H,43,46)/b35-21+/t34-/m1/s1.
What are the key properties of benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate?
benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate has a molecular weight of 670.72 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate is sourced from PubChem (CID 69144732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).