[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid

C24H24N4O3 — CID 174231941

IUPAC[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1
InChIInChI=1S/C24H24N4O3/c29-23(21(28-24(30)31)17-19-10-5-2-6-11-19)27-20(16-18-8-3-1-4-9-18)12-13-22-25-14-7-15-26-22/h1-15,20-21,28H,16-17H2,(H,27,29)(H,30,31)/b13-12+/t20-,21+/m1/s1
InChIKeyMZGLUNOQFLGTPJ-NOBHMXGUSA-N
MW416.48 g/mol
LogP3.10
Rot. Bonds9

About [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid

[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 174231941) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID174231941
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1
InChIInChI=1S/C24H24N4O3/c29-23(21(28-24(30)31)17-19-10-5-2-6-11-19)27-20(16-18-8-3-1-4-9-18)12-13-22-25-14-7-15-26-22/h1-15,20-21,28H,16-17H2,(H,27,29)(H,30,31)/b13-12+/t20-,21+/m1/s1
InChIKeyMZGLUNOQFLGTPJ-NOBHMXGUSA-N
XLogP3.10
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
CID 155556968
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyrimidin-2-ylpent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
CID 155522309
[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
CID 174231934
benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 174231921
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155523099
[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
CID 20638357
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522393
ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 162533829
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
benzyl N-[(2S)-1-[[(E,2S)-4-(3-methyl-1,3-thiazol-3-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155525668

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid (CID 174231941) is [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is MZGLUNOQFLGTPJ-NOBHMXGUSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-23(21(28-24(30)31)17-19-10-5-2-6-11-19)27-20(16-18-8-3-1-4-9-18)12-13-22-25-14-7-15-26-22/h1-15,20-21,28H,16-17H2,(H,27,29)(H,30,31)/b13-12+/t20-,21+/m1/s1.
What are the key properties of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 416.48 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 174231941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).