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

C30H36N6O2 — CID 155522309

IUPAC4-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
SMILESCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/c2ncccn2)CCc2ccccc2)CC1
InChIInChI=1S/C30H36N6O2/c1-35-19-21-36(22-20-35)30(38)34-27(23-25-11-6-3-7-12-25)29(37)33-26(14-13-24-9-4-2-5-10-24)15-16-28-31-17-8-18-32-28/h2-12,15-18,26-27H,13-14,19-23H2,1H3,(H,33,37)(H,34,38)/b16-15+/t26-,27-/m0/s1
InChIKeyLRYRPRADEHZOOS-OFIGOYSMSA-N
MW512.66 g/mol
LogP3.18
Rot. Bonds10

About 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

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 (PubChem CID 155522309) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID155522309
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name4-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
SMILESCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/c2ncccn2)CCc2ccccc2)CC1
InChIInChI=1S/C30H36N6O2/c1-35-19-21-36(22-20-35)30(38)34-27(23-25-11-6-3-7-12-25)29(37)33-26(14-13-24-9-4-2-5-10-24)15-16-28-31-17-8-18-32-28/h2-12,15-18,26-27H,13-14,19-23H2,1H3,(H,33,37)(H,34,38)/b16-15+/t26-,27-/m0/s1
InChIKeyLRYRPRADEHZOOS-OFIGOYSMSA-N
XLogP3.18
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
CID 10348912
[(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
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 127030542
N-[(2S)-1-[[6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67610182
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
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N-(4-phenylbutan-2-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 47015071
N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67610205
N-[(2S)-1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54326290
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 127032976
phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate
CID 164619147
N-[2-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 70285202
N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/c2ncccn2)CCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is LRYRPRADEHZOOS-OFIGOYSMSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-35-19-21-36(22-20-35)30(38)34-27(23-25-11-6-3-7-12-25)29(37)33-26(14-13-24-9-4-2-5-10-24)15-16-28-31-17-8-18-32-28/h2-12,15-18,26-27H,13-14,19-23H2,1H3,(H,33,37)(H,34,38)/b16-15+/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 512.66 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155522309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).