[(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium

C41H43N3O9P+ — CID 68818792

IUPAC[(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cc(-c2ccccc2)no1)CC([C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P+](=O)O
InChIInChI=1S/C41H42N3O9P/c1-2-51-40(47)37(23-29-18-20-33(45)21-19-29)42-39(46)32(24-34-26-35(44-53-34)31-16-10-5-11-17-31)25-38(54(49)50)36(22-28-12-6-3-7-13-28)43-41(48)52-27-30-14-8-4-9-15-30/h3-21,26,32,36-38H,2,22-25,27H2,1H3,(H3-,42,43,45,46,48,49,50)/p+1/t32?,36-,37?,38?/m1/s1
InChIKeyJBHJVIROMRPGPB-RBDJXQDCSA-O
MW752.78 g/mol
LogP6.53
Rot. Bonds18

About [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium

[(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium (PubChem CID 68818792) has the molecular formula C41H43N3O9P+ and a molecular weight of 752.78 g/mol. Its IUPAC name is [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium
PubChem CID68818792
Molecular FormulaC41H43N3O9P+
Molecular Weight752.78 g/mol
Exact Mass752.27
IUPAC Name[(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cc(-c2ccccc2)no1)CC([C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P+](=O)O
InChIInChI=1S/C41H42N3O9P/c1-2-51-40(47)37(23-29-18-20-33(45)21-19-29)42-39(46)32(24-34-26-35(44-53-34)31-16-10-5-11-17-31)25-38(54(49)50)36(22-28-12-6-3-7-13-28)43-41(48)52-27-30-14-8-4-9-15-30/h3-21,26,32,36-38H,2,22-25,27H2,1H3,(H3-,42,43,45,46,48,49,50)/p+1/t32?,36-,37?,38?/m1/s1
InChIKeyJBHJVIROMRPGPB-RBDJXQDCSA-O
XLogP6.53
TPSA177.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
CID 68818250
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
CID 15513883
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 68821714
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium?
The IUPAC name of [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium (CID 68818792) is [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium is CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cc(-c2ccccc2)no1)CC([C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P+](=O)O.
What is the InChIKey of [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium?
The InChIKey is JBHJVIROMRPGPB-RBDJXQDCSA-O. The full InChI is InChI=1S/C41H42N3O9P/c1-2-51-40(47)37(23-29-18-20-33(45)21-19-29)42-39(46)32(24-34-26-35(44-53-34)31-16-10-5-11-17-31)25-38(54(49)50)36(22-28-12-6-3-7-13-28)43-41(48)52-27-30-14-8-4-9-15-30/h3-21,26,32,36-38H,2,22-25,27H2,1H3,(H3-,42,43,45,46,48,49,50)/p+1/t32?,36-,37?,38?/m1/s1.
What are the key properties of [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium?
[(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium has a molecular weight of 752.78 g/mol, XLogP of 6.53, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 68818792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).