ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate

C23H25N3O3 — CID 7765707

IUPACethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)[C@H](CC)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-4-17(16-11-7-6-8-12-16)22(27)26-21-20(23(28)29-5-2)15(3)24-18-13-9-10-14-19(18)25-21/h6-14,17,24H,4-5H2,1-3H3,(H,25,26,27)/t17-/m1/s1
InChIKeyGAQCBWRINVNBGA-QGZVFWFLSA-N
MW391.47 g/mol
LogP4.29
Rot. Bonds5

About ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate

ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 7765707) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID7765707
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)[C@H](CC)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-4-17(16-11-7-6-8-12-16)22(27)26-21-20(23(28)29-5-2)15(3)24-18-13-9-10-14-19(18)25-21/h6-14,17,24H,4-5H2,1-3H3,(H,25,26,27)/t17-/m1/s1
InChIKeyGAQCBWRINVNBGA-QGZVFWFLSA-N
XLogP4.29
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 52532677
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55537125
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 71904405
ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55371049
ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755513
ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55427242
ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55395775
ethyl 4-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55770358
ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55388547
ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55462306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate (CID 7765707) is ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)[C@H](CC)c1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is GAQCBWRINVNBGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-17(16-11-7-6-8-12-16)22(27)26-21-20(23(28)29-5-2)15(3)24-18-13-9-10-14-19(18)25-21/h6-14,17,24H,4-5H2,1-3H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 7765707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).