[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate

C29H31FN2O7 — CID 87361179

IUPAC[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate
SMILESCOc1cc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(-c3ccc(C)c(F)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H31FN2O7/c1-17-5-6-21(15-22(17)30)19-7-9-20(10-8-19)28(34)39-29(35)23(11-12-26(31)33)32-16-18-13-24(36-2)27(38-4)25(14-18)37-3/h5-10,13-15,23,32H,11-12,16H2,1-4H3,(H2,31,33)/t23-/m0/s1
InChIKeyAVZYUWGFMXRIQL-QHCPKHFHSA-N
MW538.57 g/mol
LogP3.93
Rot. Bonds12

About [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate

[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate (PubChem CID 87361179) has the molecular formula C29H31FN2O7 and a molecular weight of 538.57 g/mol. Its IUPAC name is [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate.

Molecular Properties

Compound Name[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate
PubChem CID87361179
Molecular FormulaC29H31FN2O7
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate
SMILESCOc1cc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(-c3ccc(C)c(F)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H31FN2O7/c1-17-5-6-21(15-22(17)30)19-7-9-20(10-8-19)28(34)39-29(35)23(11-12-26(31)33)32-16-18-13-24(36-2)27(38-4)25(14-18)37-3/h5-10,13-15,23,32H,11-12,16H2,1-4H3,(H2,31,33)/t23-/m0/s1
InChIKeyAVZYUWGFMXRIQL-QHCPKHFHSA-N
XLogP3.93
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate
CID 87360332
[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate
CID 87658468
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
N-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-4-phenylbenzamide
CID 36936630
4-pyridin-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 59672655
methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 134162229
4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate
CID 71590928
4-(4-fluorophenyl)-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 9483235
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate?
The IUPAC name of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate (CID 87361179) is [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate.
What is the SMILES notation for [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate?
The canonical SMILES for [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate is COc1cc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(-c3ccc(C)c(F)c3)cc2)cc(OC)c1OC.
What is the InChIKey of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate?
The InChIKey is AVZYUWGFMXRIQL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31FN2O7/c1-17-5-6-21(15-22(17)30)19-7-9-20(10-8-19)28(34)39-29(35)23(11-12-26(31)33)32-16-18-13-24(36-2)27(38-4)25(14-18)37-3/h5-10,13-15,23,32H,11-12,16H2,1-4H3,(H2,31,33)/t23-/m0/s1.
What are the key properties of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate?
[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate has a molecular weight of 538.57 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate is sourced from PubChem (CID 87361179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).