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

C28H31N5O8 — CID 56588332

IUPAC(2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1cccc(NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1C
InChIInChI=1S/C28H31N5O8/c1-15-7-6-10-18(16(15)2)30-21(35)14-29-25(38)19(13-17-8-4-3-5-9-17)31-26(39)24-22(36)23(37)27(41-24)33-12-11-20(34)32-28(33)40/h3-12,19,22-24,27,36-37H,13-14H2,1-2H3,(H,29,38)(H,30,35)(H,31,39)(H,32,34,40)/t19-,22+,23-,24+,27-/m1/s1
InChIKeyVZGSYXAOYZEBQY-BKIHGLLKSA-N
MW565.58 g/mol
LogP-0.74
Rot. Bonds9

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

(2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 56588332) has the molecular formula C28H31N5O8 and a molecular weight of 565.58 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-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-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID56588332
Molecular FormulaC28H31N5O8
Molecular Weight565.58 g/mol
Exact Mass565.22
IUPAC Name(2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1cccc(NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1C
InChIInChI=1S/C28H31N5O8/c1-15-7-6-10-18(16(15)2)30-21(35)14-29-25(38)19(13-17-8-4-3-5-9-17)31-26(39)24-22(36)23(37)27(41-24)33-12-11-20(34)32-28(33)40/h3-12,19,22-24,27,36-37H,13-14H2,1-2H3,(H,29,38)(H,30,35)(H,31,39)(H,32,34,40)/t19-,22+,23-,24+,27-/m1/s1
InChIKeyVZGSYXAOYZEBQY-BKIHGLLKSA-N
XLogP-0.74
TPSA191.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-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
(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-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 71462566
(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
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(1-naphthyl)urea
CID 71453691
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 71459054
(2S,3S,4R,5R)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 51361681
(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
(2S,3S,4R,5R)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56588265
N-[2-[4-(diethoxyphosphorylmethyl)anilino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 91427434

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-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-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 56588332) is (2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-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-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-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-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is Cc1cccc(NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1C.
What is the InChIKey of (2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is VZGSYXAOYZEBQY-BKIHGLLKSA-N. The full InChI is InChI=1S/C28H31N5O8/c1-15-7-6-10-18(16(15)2)30-21(35)14-29-25(38)19(13-17-8-4-3-5-9-17)31-26(39)24-22(36)23(37)27(41-24)33-12-11-20(34)32-28(33)40/h3-12,19,22-24,27,36-37H,13-14H2,1-2H3,(H,29,38)(H,30,35)(H,31,39)(H,32,34,40)/t19-,22+,23-,24+,27-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of -0.74, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-[(2R)-1-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 56588332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).