[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate

C24H31N5O5 — CID 10895977

IUPAC[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
SMILESCC(=O)[O-].NC(=[NH2+])c1ccc(CNC(=O)C[C@@H]2OCCN(NCCc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H27N5O3.C2H4O2/c23-21(24)18-8-6-17(7-9-18)15-25-20(28)14-19-22(29)27(12-13-30-19)26-11-10-16-4-2-1-3-5-16;1-2(3)4/h1-9,19,26H,10-15H2,(H3,23,24)(H,25,28);1H3,(H,3,4)/t19-;/m0./s1
InChIKeyGNUQEWZOVBXDJJ-FYZYNONXSA-N
MW469.54 g/mol
LogP-2.11
Rot. Bonds9

About [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate

[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate (PubChem CID 10895977) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate.

Molecular Properties

Compound Name[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
PubChem CID10895977
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
SMILESCC(=O)[O-].NC(=[NH2+])c1ccc(CNC(=O)C[C@@H]2OCCN(NCCc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H27N5O3.C2H4O2/c23-21(24)18-8-6-17(7-9-18)15-25-20(28)14-19-22(29)27(12-13-30-19)26-11-10-16-4-2-1-3-5-16;1-2(3)4/h1-9,19,26H,10-15H2,(H3,23,24)(H,25,28);1H3,(H,3,4)/t19-;/m0./s1
InChIKeyGNUQEWZOVBXDJJ-FYZYNONXSA-N
XLogP-2.11
TPSA162.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 57366108
[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
CID 11134672
N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 11730366
2-[(2S)-4-(benzylamino)-3-oxomorpholin-2-yl]acetic acid
CID 10901474
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
CID 10907410
4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 54587541
4-[[[2-[(2R)-4-benzylmorpholin-2-yl]acetyl]amino]methyl]benzoic acid
CID 124703826
2-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 86207041
N-benzyl-2-(2-phenylethylamino)acetamide
CID 28829660
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 97082428
2-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 91637918
N-benzyl-2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 110210252

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
The IUPAC name of [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate (CID 10895977) is [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate.
What is the SMILES notation for [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
The canonical SMILES for [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate is CC(=O)[O-].NC(=[NH2+])c1ccc(CNC(=O)C[C@@H]2OCCN(NCCc3ccccc3)C2=O)cc1.
What is the InChIKey of [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
The InChIKey is GNUQEWZOVBXDJJ-FYZYNONXSA-N. The full InChI is InChI=1S/C22H27N5O3.C2H4O2/c23-21(24)18-8-6-17(7-9-18)15-25-20(28)14-19-22(29)27(12-13-30-19)26-11-10-16-4-2-1-3-5-16;1-2(3)4/h1-9,19,26H,10-15H2,(H3,23,24)(H,25,28);1H3,(H,3,4)/t19-;/m0./s1.
What are the key properties of [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate has a molecular weight of 469.54 g/mol, XLogP of -2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate is sourced from PubChem (CID 10895977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).