[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate

C27H28N2O6 — CID 87658468

IUPAC[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate
SMILESCOc1cc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C27H28N2O6/c1-33-22-14-18(15-23(16-22)34-2)17-29-24(12-13-25(28)30)27(32)35-26(31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,14-16,24,29H,12-13,17H2,1-2H3,(H2,28,30)/t24-/m0/s1
InChIKeyRIQBXYWEJDBVDI-DEOSSOPVSA-N
MW476.53 g/mol
LogP3.48
Rot. Bonds11

About [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate

[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate (PubChem CID 87658468) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate
PubChem CID87658468
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate
SMILESCOc1cc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C27H28N2O6/c1-33-22-14-18(15-23(16-22)34-2)17-29-24(12-13-25(28)30)27(32)35-26(31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,14-16,24,29H,12-13,17H2,1-2H3,(H2,28,30)/t24-/m0/s1
InChIKeyRIQBXYWEJDBVDI-DEOSSOPVSA-N
XLogP3.48
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate
CID 87359825
[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 4-(5-bromothiophen-2-yl)benzoate
CID 87360502
[(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate
CID 87359870
2-[(3,5-dimethoxyphenyl)methylamino]propanamide
CID 43402365
(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
3,5-dimethoxy-N-[(1R)-1-(4-phenylphenyl)ethyl]benzamide
CID 7948871
(2S)-5-amino-2-[(3,5-dimethoxy-4-phenylbenzoyl)amino]-5-oxopentanoic acid
CID 67332121
methyl 2-phenylazulene-6-carboxylate
CID 23257786
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate?
The IUPAC name of [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate (CID 87658468) is [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate.
What is the SMILES notation for [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate?
The canonical SMILES for [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate is COc1cc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1.
What is the InChIKey of [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate?
The InChIKey is RIQBXYWEJDBVDI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-33-22-14-18(15-23(16-22)34-2)17-29-24(12-13-25(28)30)27(32)35-26(31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,14-16,24,29H,12-13,17H2,1-2H3,(H2,28,30)/t24-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate?
[(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate has a molecular weight of 476.53 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[(3,5-dimethoxyphenyl)methylamino]-5-oxopentanoyl] 4-phenylbenzoate is sourced from PubChem (CID 87658468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).