tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

C23H34N4O5 — CID 21201990

IUPACtert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCN(C)C(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CN(C(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C23H34N4O5/c1-22(2,3)20(30)27-13-15(24-21(31)32-23(4,5)6)19(29)26(14-18(28)25(7)8)16-11-9-10-12-17(16)27/h9-12,15H,13-14H2,1-8H3,(H,24,31)
InChIKeyFUQCIYVPHAPELT-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 21201990) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
PubChem CID21201990
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCN(C)C(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CN(C(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C23H34N4O5/c1-22(2,3)20(30)27-13-15(24-21(31)32-23(4,5)6)19(29)26(14-18(28)25(7)8)16-11-9-10-12-17(16)27/h9-12,15H,13-14H2,1-8H3,(H,24,31)
InChIKeyFUQCIYVPHAPELT-UHFFFAOYSA-N
XLogP2.39
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201717
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-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 122531386
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
ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 70379798
1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21202018
1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201904
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is CN(C)C(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CN(C(=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is FUQCIYVPHAPELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-22(2,3)20(30)27-13-15(24-21(31)32-23(4,5)6)19(29)26(14-18(28)25(7)8)16-11-9-10-12-17(16)27/h9-12,15H,13-14H2,1-8H3,(H,24,31).
What are the key properties of tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 21201990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).