methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate

C29H27ClN4O8 — CID 89321757

IUPACmethyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate
SMILESCCOn1c(=O)n(C(C(=O)Nc2cc(C(=O)OC)ccc2Cl)C(=O)c2ccc(CO)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H27ClN4O8/c1-3-42-34-29(40)33(28(39)32(34)16-18-7-5-4-6-8-18)24(25(36)20-11-9-19(17-35)10-12-20)26(37)31-23-15-21(27(38)41-2)13-14-22(23)30/h4-15,24,35H,3,16-17H2,1-2H3,(H,31,37)
InChIKeyYEQAFDBRCKHEIU-UHFFFAOYSA-N
MW595.01 g/mol
LogP2.30
Rot. Bonds11

About methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate

methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate (PubChem CID 89321757) has the molecular formula C29H27ClN4O8 and a molecular weight of 595.01 g/mol. Its IUPAC name is methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate
PubChem CID89321757
Molecular FormulaC29H27ClN4O8
Molecular Weight595.01 g/mol
Exact Mass594.15
IUPAC Namemethyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate
SMILESCCOn1c(=O)n(C(C(=O)Nc2cc(C(=O)OC)ccc2Cl)C(=O)c2ccc(CO)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H27ClN4O8/c1-3-42-34-29(40)33(28(39)32(34)16-18-7-5-4-6-8-18)24(25(36)20-11-9-19(17-35)10-12-20)26(37)31-23-15-21(27(38)41-2)13-14-22(23)30/h4-15,24,35H,3,16-17H2,1-2H3,(H,31,37)
InChIKeyYEQAFDBRCKHEIU-UHFFFAOYSA-N
XLogP2.30
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20822654
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
CID 51432434
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 109031738
methyl 4-chloro-3-(2-pyrazol-1-ylpropanoylamino)benzoate
CID 134048539
methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
CID 38018063
methyl 4-chloro-3-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzoyl]amino]benzoate
CID 46771711
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate (CID 89321757) is methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate is CCOn1c(=O)n(C(C(=O)Nc2cc(C(=O)OC)ccc2Cl)C(=O)c2ccc(CO)cc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate?
The InChIKey is YEQAFDBRCKHEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O8/c1-3-42-34-29(40)33(28(39)32(34)16-18-7-5-4-6-8-18)24(25(36)20-11-9-19(17-35)10-12-20)26(37)31-23-15-21(27(38)41-2)13-14-22(23)30/h4-15,24,35H,3,16-17H2,1-2H3,(H,31,37).
What are the key properties of methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate has a molecular weight of 595.01 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 89321757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).