N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C25H32ClN3O5S — CID 67663447

IUPACN-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](CCc1ccccc1)CS(=O)(=O)CCl)C(Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H32ClN3O5S/c26-19-35(32,33)18-22(12-11-20-7-3-1-4-8-20)27-24(30)23(17-21-9-5-2-6-10-21)28-25(31)29-13-15-34-16-14-29/h1-10,22-23H,11-19H2,(H,27,30)(H,28,31)/t22-,23?/m0/s1
InChIKeyGZOVJHZXRYOKFO-NQCNTLBGSA-N
MW522.07 g/mol
LogP2.37
Rot. Bonds11

About N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 67663447) has the molecular formula C25H32ClN3O5S and a molecular weight of 522.07 g/mol. Its IUPAC name is N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID67663447
Molecular FormulaC25H32ClN3O5S
Molecular Weight522.07 g/mol
Exact Mass521.18
IUPAC NameN-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](CCc1ccccc1)CS(=O)(=O)CCl)C(Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H32ClN3O5S/c26-19-35(32,33)18-22(12-11-20-7-3-1-4-8-20)27-24(30)23(17-21-9-5-2-6-10-21)28-25(31)29-13-15-34-16-14-29/h1-10,22-23H,11-19H2,(H,27,30)(H,28,31)/t22-,23?/m0/s1
InChIKeyGZOVJHZXRYOKFO-NQCNTLBGSA-N
XLogP2.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid
CID 10007591
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-[[(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
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
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
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
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
2-chloro-1-morpholin-4-yl-4-phenylbutan-1-one
CID 62880416
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (CID 67663447) is N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is O=C(N[C@@H](CCc1ccccc1)CS(=O)(=O)CCl)C(Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is GZOVJHZXRYOKFO-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H32ClN3O5S/c26-19-35(32,33)18-22(12-11-20-7-3-1-4-8-20)27-24(30)23(17-21-9-5-2-6-10-21)28-25(31)29-13-15-34-16-14-29/h1-10,22-23H,11-19H2,(H,27,30)(H,28,31)/t22-,23?/m0/s1.
What are the key properties of N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 522.07 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 67663447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).