N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide

C31H34FN3O5S — CID 67566629

IUPACN-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide
SMILESN/C(=C(\F)C(CCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34FN3O5S/c32-28(30(33)41(38,39)25-14-8-3-9-15-25)26(17-16-23-10-4-1-5-11-23)29(36)27(22-24-12-6-2-7-13-24)34-31(37)35-18-20-40-21-19-35/h1-15,26-27H,16-22,33H2,(H,34,37)/b30-28+/t26?,27-/m0/s1
InChIKeyANFGTZHKHGGJLG-RYPOFFISSA-N
MW579.69 g/mol
LogP4.03
Rot. Bonds11

About N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide

N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide (PubChem CID 67566629) has the molecular formula C31H34FN3O5S and a molecular weight of 579.69 g/mol. Its IUPAC name is N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide
PubChem CID67566629
Molecular FormulaC31H34FN3O5S
Molecular Weight579.69 g/mol
Exact Mass579.22
IUPAC NameN-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide
SMILESN/C(=C(\F)C(CCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34FN3O5S/c32-28(30(33)41(38,39)25-14-8-3-9-15-25)26(17-16-23-10-4-1-5-11-23)29(36)27(22-24-12-6-2-7-13-24)34-31(37)35-18-20-40-21-19-35/h1-15,26-27H,16-22,33H2,(H,34,37)/b30-28+/t26?,27-/m0/s1
InChIKeyANFGTZHKHGGJLG-RYPOFFISSA-N
XLogP4.03
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70291185
N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67663447
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid
CID 10007591
N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70082156
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
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
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-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
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-[1-[[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 3505067

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide (CID 67566629) is N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide is N/C(=C(\F)C(CCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide?
The InChIKey is ANFGTZHKHGGJLG-RYPOFFISSA-N. The full InChI is InChI=1S/C31H34FN3O5S/c32-28(30(33)41(38,39)25-14-8-3-9-15-25)26(17-16-23-10-4-1-5-11-23)29(36)27(22-24-12-6-2-7-13-24)34-31(37)35-18-20-40-21-19-35/h1-15,26-27H,16-22,33H2,(H,34,37)/b30-28+/t26?,27-/m0/s1.
What are the key properties of N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide?
N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 67566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).