benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate

C36H41N3O5 — CID 139821432

IUPACbenzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
SMILESN#Cc1cccc(C=CCCCCCCCC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)NOCc2ccccc2)c1
InChIInChI=1S/C36H41N3O5/c37-26-32-21-14-20-29(25-32)15-8-4-2-1-3-5-13-22-34(40)38-33(36(42)39-44-28-31-18-11-7-12-19-31)23-24-35(41)43-27-30-16-9-6-10-17-30/h6-12,14-21,25,33H,1-5,13,22-24,27-28H2,(H,38,40)(H,39,42)/t33-/m1/s1
InChIKeyFXJBZTBTYKNTAJ-MGBGTMOVSA-N
MW595.74 g/mol
LogP6.56
Rot. Bonds19

About benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate

benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate (PubChem CID 139821432) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
PubChem CID139821432
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Namebenzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
SMILESN#Cc1cccc(C=CCCCCCCCC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)NOCc2ccccc2)c1
InChIInChI=1S/C36H41N3O5/c37-26-32-21-14-20-29(25-32)15-8-4-2-1-3-5-13-22-34(40)38-33(36(42)39-44-28-31-18-11-7-12-19-31)23-24-35(41)43-27-30-16-9-6-10-17-30/h6-12,14-21,25,33H,1-5,13,22-24,27-28H2,(H,38,40)(H,39,42)/t33-/m1/s1
InChIKeyFXJBZTBTYKNTAJ-MGBGTMOVSA-N
XLogP6.56
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-4-(dimethylamino)-3-[10-(3-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874518
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874824
benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
CID 66874546
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875201
benzyl (3R)-4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 142932524
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
CID 10951210
benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
CID 66875147

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate?
The IUPAC name of benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate (CID 139821432) is benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate.
What is the SMILES notation for benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate?
The canonical SMILES for benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate is N#Cc1cccc(C=CCCCCCCCC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)NOCc2ccccc2)c1.
What is the InChIKey of benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate?
The InChIKey is FXJBZTBTYKNTAJ-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H41N3O5/c37-26-32-21-14-20-29(25-32)15-8-4-2-1-3-5-13-22-34(40)38-33(36(42)39-44-28-31-18-11-7-12-19-31)23-24-35(41)43-27-30-16-9-6-10-17-30/h6-12,14-21,25,33H,1-5,13,22-24,27-28H2,(H,38,40)(H,39,42)/t33-/m1/s1.
What are the key properties of benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate?
benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate has a molecular weight of 595.74 g/mol, XLogP of 6.56, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate is sourced from PubChem (CID 139821432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).