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

C30H34N2O9 — CID 87360332

IUPAC[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate
SMILESCOc1ccc(-c2ccc(C(=O)OC(=O)[C@H](CCC(N)=O)NCc3cc(OC)c(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C30H34N2O9/c1-36-23-12-10-21(16-24(23)37-2)19-6-8-20(9-7-19)29(34)41-30(35)22(11-13-27(31)33)32-17-18-14-25(38-3)28(40-5)26(15-18)39-4/h6-10,12,14-16,22,32H,11,13,17H2,1-5H3,(H2,31,33)/t22-/m0/s1
InChIKeyOCZFKEKBSZTNBO-QFIPXVFZSA-N
MW566.61 g/mol
LogP3.50
Rot. Bonds14

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

[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate (PubChem CID 87360332) has the molecular formula C30H34N2O9 and a molecular weight of 566.61 g/mol. Its IUPAC name is [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate.

Molecular Properties

Compound Name[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate
PubChem CID87360332
Molecular FormulaC30H34N2O9
Molecular Weight566.61 g/mol
Exact Mass566.23
IUPAC Name[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate
SMILESCOc1ccc(-c2ccc(C(=O)OC(=O)[C@H](CCC(N)=O)NCc3cc(OC)c(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C30H34N2O9/c1-36-23-12-10-21(16-24(23)37-2)19-6-8-20(9-7-19)29(34)41-30(35)22(11-13-27(31)33)32-17-18-14-25(38-3)28(40-5)26(15-18)39-4/h6-10,12,14-16,22,32H,11,13,17H2,1-5H3,(H2,31,33)/t22-/m0/s1
InChIKeyOCZFKEKBSZTNBO-QFIPXVFZSA-N
XLogP3.50
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-fluoro-4-methylphenyl)benzoate
CID 87361179
[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate
CID 87658468
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
[5-amino-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium
CID 59430131
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate?
The IUPAC name of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate (CID 87360332) is [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate.
What is the SMILES notation for [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate?
The canonical SMILES for [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate is COc1ccc(-c2ccc(C(=O)OC(=O)[C@H](CCC(N)=O)NCc3cc(OC)c(OC)c(OC)c3)cc2)cc1OC.
What is the InChIKey of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate?
The InChIKey is OCZFKEKBSZTNBO-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N2O9/c1-36-23-12-10-21(16-24(23)37-2)19-6-8-20(9-7-19)29(34)41-30(35)22(11-13-27(31)33)32-17-18-14-25(38-3)28(40-5)26(15-18)39-4/h6-10,12,14-16,22,32H,11,13,17H2,1-5H3,(H2,31,33)/t22-/m0/s1.
What are the key properties of [(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate?
[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate has a molecular weight of 566.61 g/mol, XLogP of 3.50, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3,4-dimethoxyphenyl)benzoate is sourced from PubChem (CID 87360332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).