tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C23H32N2O7 — CID 13243533

IUPACtert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(=O)OC1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H32N2O7/c1-14(26)30-18-12-16(24-21(29)32-23(5,6)7)20(28)25(13-19(27)31-22(2,3)4)17-11-9-8-10-15(17)18/h8-11,16,18H,12-13H2,1-7H3,(H,24,29)/t16-,18?/m0/s1
InChIKeyVEVZZZWZSNHHDK-ATNAJCNCSA-N
MW448.52 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 13243533) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID13243533
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Nametert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(=O)OC1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H32N2O7/c1-14(26)30-18-12-16(24-21(29)32-23(5,6)7)20(28)25(13-19(27)31-22(2,3)4)17-11-9-8-10-15(17)18/h8-11,16,18H,12-13H2,1-7H3,(H,24,29)/t16-,18?/m0/s1
InChIKeyVEVZZZWZSNHHDK-ATNAJCNCSA-N
XLogP3.26
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 10477770
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
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
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201990
tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201756
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CC(=O)OC1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is VEVZZZWZSNHHDK-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-14(26)30-18-12-16(24-21(29)32-23(5,6)7)20(28)25(13-19(27)31-22(2,3)4)17-11-9-8-10-15(17)18/h8-11,16,18H,12-13H2,1-7H3,(H,24,29)/t16-,18?/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 448.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 13243533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).