tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C32H42N4O6 — CID 70103358

IUPACtert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)CC(NC(=O)CCN1CCN(c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)C1=O)c1ccccc1
InChIInChI=1S/C32H42N4O6/c1-5-41-29(38)22-27(24-9-7-6-8-10-24)33-28(37)15-18-34-19-20-36(30(34)39)26-12-11-23-13-16-35(17-14-25(23)21-26)31(40)42-32(2,3)4/h6-12,21,27H,5,13-20,22H2,1-4H3,(H,33,37)
InChIKeyJFKHSEHERASBBA-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.47
Rot. Bonds9

About tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 70103358) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID70103358
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Nametert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)CC(NC(=O)CCN1CCN(c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)C1=O)c1ccccc1
InChIInChI=1S/C32H42N4O6/c1-5-41-29(38)22-27(24-9-7-6-8-10-24)33-28(37)15-18-34-19-20-36(30(34)39)26-12-11-23-13-16-35(17-14-25(23)21-26)31(40)42-32(2,3)4/h6-12,21,27H,5,13-20,22H2,1-4H3,(H,33,37)
InChIKeyJFKHSEHERASBBA-UHFFFAOYSA-N
XLogP4.47
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

3-[[2-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 70105306
3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride
CID 70086037
tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59015724
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate
CID 86751218
tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate
CID 622843
3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid
CID 70103176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 70103358) is tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCOC(=O)CC(NC(=O)CCN1CCN(c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)C1=O)c1ccccc1.
What is the InChIKey of tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is JFKHSEHERASBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-5-41-29(38)22-27(24-9-7-6-8-10-24)33-28(37)15-18-34-19-20-36(30(34)39)26-12-11-23-13-16-35(17-14-25(23)21-26)31(40)42-32(2,3)4/h6-12,21,27H,5,13-20,22H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 578.71 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]-3-oxopropyl]-2-oxoimidazolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 70103358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).