N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C26H32N4O4 — CID 70082156

IUPACN-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESNC(=O)/C=C(\CCCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C26H32N4O4/c27-24(31)19-22(13-7-12-20-8-3-1-4-9-20)28-25(32)23(18-21-10-5-2-6-11-21)29-26(33)30-14-16-34-17-15-30/h1-6,8-11,19,23H,7,12-18H2,(H2,27,31)(H,28,32)(H,29,33)/b22-19+/t23-/m0/s1
InChIKeyXQDKMLWFNBRKQO-NYPLXPLJSA-N
MW464.57 g/mol
LogP2.15
Rot. Bonds10

About N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 70082156) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID70082156
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESNC(=O)/C=C(\CCCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C26H32N4O4/c27-24(31)19-22(13-7-12-20-8-3-1-4-9-20)28-25(32)23(18-21-10-5-2-6-11-21)29-26(33)30-14-16-34-17-15-30/h1-6,8-11,19,23H,7,12-18H2,(H2,27,31)(H,28,32)(H,29,33)/b22-19+/t23-/m0/s1
InChIKeyXQDKMLWFNBRKQO-NYPLXPLJSA-N
XLogP2.15
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
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-[[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-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67663447
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
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-[(2R)-1-oxo-3-phenyl-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]morpholine-4-carboxamide
CID 124656040
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
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is NC(=O)/C=C(\CCCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is XQDKMLWFNBRKQO-NYPLXPLJSA-N. The full InChI is InChI=1S/C26H32N4O4/c27-24(31)19-22(13-7-12-20-8-3-1-4-9-20)28-25(32)23(18-21-10-5-2-6-11-21)29-26(33)30-14-16-34-17-15-30/h1-6,8-11,19,23H,7,12-18H2,(H2,27,31)(H,28,32)(H,29,33)/b22-19+/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 70082156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).