methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

C28H32N4O5 — CID 18518138

IUPACmethyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccccc2)c(O)c1
InChIInChI=1S/C28H32N4O5/c1-19-12-14-30-25(15-19)29-13-6-9-26(34)31-18-27(35)32-23(17-28(36)37-2)21-10-11-22(24(33)16-21)20-7-4-3-5-8-20/h3-5,7-8,10-12,14-16,23,33H,6,9,13,17-18H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)
InChIKeyFXVVWDUNHSBNHJ-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.49
Rot. Bonds12

About methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 18518138) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
PubChem CID18518138
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Namemethyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccccc2)c(O)c1
InChIInChI=1S/C28H32N4O5/c1-19-12-14-30-25(15-19)29-13-6-9-26(34)31-18-27(35)32-23(17-28(36)37-2)21-10-11-22(24(33)16-21)20-7-4-3-5-8-20/h3-5,7-8,10-12,14-16,23,33H,6,9,13,17-18H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)
InChIKeyFXVVWDUNHSBNHJ-UHFFFAOYSA-N
XLogP3.49
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (CID 18518138) is methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccccc2)c(O)c1.
What is the InChIKey of methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
The InChIKey is FXVVWDUNHSBNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-19-12-14-30-25(15-19)29-13-6-9-26(34)31-18-27(35)32-23(17-28(36)37-2)21-10-11-22(24(33)16-21)20-7-4-3-5-8-20/h3-5,7-8,10-12,14-16,23,33H,6,9,13,17-18H2,1-2H3,(H,29,30)(H,31,34)(H,32,35).
What are the key properties of methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 504.59 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18518138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).