6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate

C47H52N4O9 — CID 158197999

IUPAC6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C24H23N3O5.C23H29NO4/c1-2-32-22(28)13-19(27-23(29)20-14-21(24(30)31)26-15-25-20)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-5-27-21(25)16-20(24-22(26)28-23(2,3)4)15-17-11-13-19(14-12-17)18-9-7-6-8-10-18/h3-11,14-15,19H,2,12-13H2,1H3,(H,27,29)(H,30,31);6-14,20H,5,15-16H2,1-4H3,(H,24,26)/t19-;20-/m11/s1
InChIKeyGAOPRRNUTMZYMP-ZOKFUURZSA-N
MW816.95 g/mol
LogP7.88
Rot. Bonds16

About 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate

6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate (PubChem CID 158197999) has the molecular formula C47H52N4O9 and a molecular weight of 816.95 g/mol. Its IUPAC name is 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate
PubChem CID158197999
Molecular FormulaC47H52N4O9
Molecular Weight816.95 g/mol
Exact Mass816.37
IUPAC Name6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C24H23N3O5.C23H29NO4/c1-2-32-22(28)13-19(27-23(29)20-14-21(24(30)31)26-15-25-20)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-5-27-21(25)16-20(24-22(26)28-23(2,3)4)15-17-11-13-19(14-12-17)18-9-7-6-8-10-18/h3-11,14-15,19H,2,12-13H2,1H3,(H,27,29)(H,30,31);6-14,20H,5,15-16H2,1-4H3,(H,24,26)/t19-;20-/m11/s1
InChIKeyGAOPRRNUTMZYMP-ZOKFUURZSA-N
XLogP7.88
TPSA183.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001662
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8822534, Example 5-12
CID 59607908
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 25004269
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006490
4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006862
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007247
6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59607816
6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59607821
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
6-[[4-Ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 72337186

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate?
The IUPAC name of 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate (CID 158197999) is 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate?
The canonical SMILES for 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate is CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate?
The InChIKey is GAOPRRNUTMZYMP-ZOKFUURZSA-N. The full InChI is InChI=1S/C24H23N3O5.C23H29NO4/c1-2-32-22(28)13-19(27-23(29)20-14-21(24(30)31)26-15-25-20)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-5-27-21(25)16-20(24-22(26)28-23(2,3)4)15-17-11-13-19(14-12-17)18-9-7-6-8-10-18/h3-11,14-15,19H,2,12-13H2,1H3,(H,27,29)(H,30,31);6-14,20H,5,15-16H2,1-4H3,(H,24,26)/t19-;20-/m11/s1.
What are the key properties of 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate?
6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate has a molecular weight of 816.95 g/mol, XLogP of 7.88, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 158197999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).