N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C31H34BrN3O5S — CID 67610205

IUPACN-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESO=C(NC(C=CS(=O)(=O)c1ccc(Br)cc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C31H34BrN3O5S/c32-26-12-15-28(16-13-26)41(38,39)22-17-27(14-11-24-7-3-1-4-8-24)33-30(36)29(23-25-9-5-2-6-10-25)34-31(37)35-18-20-40-21-19-35/h1-10,12-13,15-17,22,27,29H,11,14,18-21,23H2,(H,33,36)(H,34,37)/t27?,29-/m0/s1
InChIKeyGFASAGDFOLYVLZ-ACEFPKFPSA-N
MW640.60 g/mol
LogP4.51
Rot. Bonds11

About N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 67610205) has the molecular formula C31H34BrN3O5S and a molecular weight of 640.60 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID67610205
Molecular FormulaC31H34BrN3O5S
Molecular Weight640.60 g/mol
Exact Mass639.14
IUPAC NameN-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESO=C(NC(C=CS(=O)(=O)c1ccc(Br)cc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C31H34BrN3O5S/c32-26-12-15-28(16-13-26)41(38,39)22-17-27(14-11-24-7-3-1-4-8-24)33-30(36)29(23-25-9-5-2-6-10-25)34-31(37)35-18-20-40-21-19-35/h1-10,12-13,15-17,22,27,29H,11,14,18-21,23H2,(H,33,36)(H,34,37)/t27?,29-/m0/s1
InChIKeyGFASAGDFOLYVLZ-ACEFPKFPSA-N
XLogP4.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-[[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 3505067
N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 54528051
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 67359022
N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
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
(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid
CID 10007591
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-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67663447
N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70291185
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
N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 70066516

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is O=C(NC(C=CS(=O)(=O)c1ccc(Br)cc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is GFASAGDFOLYVLZ-ACEFPKFPSA-N. The full InChI is InChI=1S/C31H34BrN3O5S/c32-26-12-15-28(16-13-26)41(38,39)22-17-27(14-11-24-7-3-1-4-8-24)33-30(36)29(23-25-9-5-2-6-10-25)34-31(37)35-18-20-40-21-19-35/h1-10,12-13,15-17,22,27,29H,11,14,18-21,23H2,(H,33,36)(H,34,37)/t27?,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 640.60 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 67610205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).