benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate

C24H26N2O6 — CID 14666416

IUPACbenzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1CC(=O)c2ccccc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)25-18-13-20(27)17-11-7-8-12-19(17)26(22(18)29)14-21(28)31-15-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H,25,30)
InChIKeyMYDYZGRXMJIFMM-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.24
Rot. Bonds5

About benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate

benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate (PubChem CID 14666416) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
PubChem CID14666416
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namebenzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1CC(=O)c2ccccc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)25-18-13-20(27)17-11-7-8-12-19(17)26(22(18)29)14-21(28)31-15-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H,25,30)
InChIKeyMYDYZGRXMJIFMM-UHFFFAOYSA-N
XLogP3.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate with MolForge

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Related Compounds

benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192464
benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate
CID 132532259
ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 70379798
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
CID 58972533
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
CID 70213211
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192603
tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 13243533
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate (CID 14666416) is benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate is CC(C)(C)OC(=O)NC1CC(=O)c2ccccc2N(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
The InChIKey is MYDYZGRXMJIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)25-18-13-20(27)17-11-7-8-12-19(17)26(22(18)29)14-21(28)31-15-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H,25,30).
What are the key properties of benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate has a molecular weight of 438.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 14666416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).