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

C25H30N6O7 — CID 56588333

IUPAC(2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C25H30N6O7/c1-14-12-15(2)31(29-14)11-9-26-22(35)17(13-16-6-4-3-5-7-16)27-23(36)21-19(33)20(34)24(38-21)30-10-8-18(32)28-25(30)37/h3-8,10,12,17,19-21,24,33-34H,9,11,13H2,1-2H3,(H,26,35)(H,27,36)(H,28,32,37)/t17-,19+,20-,21+,24-/m1/s1
InChIKeyJEMFWOQBGCBJSZ-WJEDCCAQSA-N
MW526.55 g/mol
LogP-1.49
Rot. Bonds9

About (2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-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-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 56588333) has the molecular formula C25H30N6O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-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-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID56588333
Molecular FormulaC25H30N6O7
Molecular Weight526.55 g/mol
Exact Mass526.22
IUPAC Name(2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C25H30N6O7/c1-14-12-15(2)31(29-14)11-9-26-22(35)17(13-16-6-4-3-5-7-16)27-23(36)21-19(33)20(34)24(38-21)30-10-8-18(32)28-25(30)37/h3-8,10,12,17,19-21,24,33-34H,9,11,13H2,1-2H3,(H,26,35)(H,27,36)(H,28,32,37)/t17-,19+,20-,21+,24-/m1/s1
InChIKeyJEMFWOQBGCBJSZ-WJEDCCAQSA-N
XLogP-1.49
TPSA180.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-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-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 56588333) is (2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-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-(3,5-dimethylpyrazol-1-yl)ethylamino]-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-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is Cc1cc(C)n(CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is JEMFWOQBGCBJSZ-WJEDCCAQSA-N. The full InChI is InChI=1S/C25H30N6O7/c1-14-12-15(2)31(29-14)11-9-26-22(35)17(13-16-6-4-3-5-7-16)27-23(36)21-19(33)20(34)24(38-21)30-10-8-18(32)28-25(30)37/h3-8,10,12,17,19-21,24,33-34H,9,11,13H2,1-2H3,(H,26,35)(H,27,36)(H,28,32,37)/t17-,19+,20-,21+,24-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-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-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 526.55 g/mol, XLogP of -1.49, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 56588333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).