benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate

C30H33N3O4 — CID 18651463

IUPACbenzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccccc2)C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O4/c1-30(2,32-29(36)37-21-23-13-7-4-8-14-23)19-27(34)31-25-18-17-24-15-9-10-16-26(24)33(28(25)35)20-22-11-5-3-6-12-22/h3-16,25H,17-21H2,1-2H3,(H,31,34)(H,32,36)/t25-/m1/s1
InChIKeySYSWPVFBKFOMIY-RUZDIDTESA-N
MW499.61 g/mol
LogP4.75
Rot. Bonds8

About benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate

benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 18651463) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
PubChem CID18651463
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namebenzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccccc2)C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O4/c1-30(2,32-29(36)37-21-23-13-7-4-8-14-23)19-27(34)31-25-18-17-24-15-9-10-16-26(24)33(28(25)35)20-22-11-5-3-6-12-22/h3-16,25H,17-21H2,1-2H3,(H,31,34)(H,32,36)/t25-/m1/s1
InChIKeySYSWPVFBKFOMIY-RUZDIDTESA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
CID 19766191
benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 139643204
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 19025556
benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22877437
tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22850224
tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
CID 22850229
tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22877466
tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
CID 54533390
tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67789421
benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate
CID 22877432
2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (CID 18651463) is benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccccc2)C1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
The InChIKey is SYSWPVFBKFOMIY-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N3O4/c1-30(2,32-29(36)37-21-23-13-7-4-8-14-23)19-27(34)31-25-18-17-24-15-9-10-16-26(24)33(28(25)35)20-22-11-5-3-6-12-22/h3-16,25H,17-21H2,1-2H3,(H,31,34)(H,32,36)/t25-/m1/s1.
What are the key properties of benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18651463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).