N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide

C18H22N4O4 — CID 154852962

IUPACN-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H22N4O4/c1-4-14(20-16(24)12-8-6-5-7-9-12)17(25)19-11-13-10-15(23)22(3)18(26)21(13)2/h5-10,14H,4,11H2,1-3H3,(H,19,25)(H,20,24)/t14-/m0/s1
InChIKeyNVAMOSJAASMRAQ-AWEZNQCLSA-N
MW358.40 g/mol
LogP-0.09
Rot. Bonds6

About N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 154852962) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide
PubChem CID154852962
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H22N4O4/c1-4-14(20-16(24)12-8-6-5-7-9-12)17(25)19-11-13-10-15(23)22(3)18(26)21(13)2/h5-10,14H,4,11H2,1-3H3,(H,19,25)(H,20,24)/t14-/m0/s1
InChIKeyNVAMOSJAASMRAQ-AWEZNQCLSA-N
XLogP-0.09
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
6-[[(2-chlorophenyl)methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 43233511
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-4-phenylbenzohydrazide
CID 2145329
3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide
CID 118411581
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
6-[(3-ethylpentan-3-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 65039230
2-benzamido-N-[1-(tert-butylamino)-1-oxobutan-2-yl]benzamide
CID 4069315
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide
CID 46700845

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide (CID 154852962) is N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide is CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is NVAMOSJAASMRAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-14(20-16(24)12-8-6-5-7-9-12)17(25)19-11-13-10-15(23)22(3)18(26)21(13)2/h5-10,14H,4,11H2,1-3H3,(H,19,25)(H,20,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 358.40 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 154852962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).