[(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium

C22H25N4O4+ — CID 140890803

IUPAC[(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium
SMILESCC(=O)OCC(C)(C)C(=O)CN1C(=O)[C@H]([NH3+])N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C22H24N4O4/c1-14(27)30-13-22(2,3)18(28)12-26-17-10-5-4-8-15(17)19(25-20(23)21(26)29)16-9-6-7-11-24-16/h4-11,20H,12-13,23H2,1-3H3/p+1/t20-/m1/s1
InChIKeyYTLCBPMCQMSAMB-HXUWFJFHSA-O
MW409.47 g/mol
LogP0.99
Rot. Bonds6

About [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium

[(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium (PubChem CID 140890803) has the molecular formula C22H25N4O4+ and a molecular weight of 409.47 g/mol. Its IUPAC name is [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium.

Molecular Properties

Compound Name[(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium
PubChem CID140890803
Molecular FormulaC22H25N4O4+
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name[(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium
SMILESCC(=O)OCC(C)(C)C(=O)CN1C(=O)[C@H]([NH3+])N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C22H24N4O4/c1-14(27)30-13-22(2,3)18(28)12-26-17-10-5-4-8-15(17)19(25-20(23)21(26)29)16-9-6-7-11-24-16/h4-11,20H,12-13,23H2,1-3H3/p+1/t20-/m1/s1
InChIKeyYTLCBPMCQMSAMB-HXUWFJFHSA-O
XLogP0.99
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate
CID 126587294
[2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate
CID 118907127
(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 23554371
1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 118907141
1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane
CID 157434106
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984135
N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 157462596
N-(3-ethylphenyl)-2-[(3S)-1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 157462590
1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 118907101
1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 135274781
1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea
CID 20837622
3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174444712

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium?
The IUPAC name of [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium (CID 140890803) is [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium.
What is the SMILES notation for [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium?
The canonical SMILES for [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium is CC(=O)OCC(C)(C)C(=O)CN1C(=O)[C@H]([NH3+])N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium?
The InChIKey is YTLCBPMCQMSAMB-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H24N4O4/c1-14(27)30-13-22(2,3)18(28)12-26-17-10-5-4-8-15(17)19(25-20(23)21(26)29)16-9-6-7-11-24-16/h4-11,20H,12-13,23H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium?
[(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium has a molecular weight of 409.47 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium is sourced from PubChem (CID 140890803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).