(2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

C26H28N4O7 — CID 56588254

IUPAC(2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C26H28N4O7/c1-14-8-9-17(12-15(14)2)27-23(34)18(13-16-6-4-3-5-7-16)28-24(35)22-20(32)21(33)25(37-22)30-11-10-19(31)29-26(30)36/h3-12,18,20-22,25,32-33H,13H2,1-2H3,(H,27,34)(H,28,35)(H,29,31,36)/t18-,20+,21-,22+,25-/m1/s1
InChIKeyXSDRCCKBTWCMES-LJPURSFPSA-N
MW508.53 g/mol
LogP0.14
Rot. Bonds7

About (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 56588254) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID56588254
Molecular FormulaC26H28N4O7
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Name(2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C26H28N4O7/c1-14-8-9-17(12-15(14)2)27-23(34)18(13-16-6-4-3-5-7-16)28-24(35)22-20(32)21(33)25(37-22)30-11-10-19(31)29-26(30)36/h3-12,18,20-22,25,32-33H,13H2,1-2H3,(H,27,34)(H,28,35)(H,29,31,36)/t18-,20+,21-,22+,25-/m1/s1
InChIKeyXSDRCCKBTWCMES-LJPURSFPSA-N
XLogP0.14
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

Psb-6426
CID 24949079
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(4-phenylphenyl)urea
CID 71460861
(2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 24949080
(2S,3S,4R,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 24949081
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(4-phenylphenyl)urea
CID 71462565
3-hydroxy-N-[4-(2-iodoacetyl)phenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxamide
CID 44374209
(2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide
CID 51361637
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxolane-2-carboxamide
CID 51361669
1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 71460864
(2S,3S,4R,5R)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 51361668
(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 51361695
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 51361673

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 56588254) is (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C.
What is the InChIKey of (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is XSDRCCKBTWCMES-LJPURSFPSA-N. The full InChI is InChI=1S/C26H28N4O7/c1-14-8-9-17(12-15(14)2)27-23(34)18(13-16-6-4-3-5-7-16)28-24(35)22-20(32)21(33)25(37-22)30-11-10-19(31)29-26(30)36/h3-12,18,20-22,25,32-33H,13H2,1-2H3,(H,27,34)(H,28,35)(H,29,31,36)/t18-,20+,21-,22+,25-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 56588254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).