(2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide

C25H32N4O8 — CID 51361639

IUPAC(2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C25H32N4O8/c30-19(9-8-18-21(32)22(33)24(37-18)29-11-10-20(31)28-25(29)35)27-17(13-15-5-2-1-3-6-15)23(34)26-14-16-7-4-12-36-16/h1-3,5-6,10-11,16-18,21-22,24,32-33H,4,7-9,12-14H2,(H,26,34)(H,27,30)(H,28,31,35)/t16?,17-,18+,21+,22+,24+/m0/s1
InChIKeyGMEFHGJTARIKCE-OFIDWRQHSA-N
MW516.55 g/mol
LogP-1.04
Rot. Bonds10

About (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide

(2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (PubChem CID 51361639) has the molecular formula C25H32N4O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
PubChem CID51361639
Molecular FormulaC25H32N4O8
Molecular Weight516.55 g/mol
Exact Mass516.22
IUPAC Name(2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C25H32N4O8/c30-19(9-8-18-21(32)22(33)24(37-18)29-11-10-20(31)28-25(29)35)27-17(13-15-5-2-1-3-6-15)23(34)26-14-16-7-4-12-36-16/h1-3,5-6,10-11,16-18,21-22,24,32-33H,4,7-9,12-14H2,(H,26,34)(H,27,30)(H,28,31,35)/t16?,17-,18+,21+,22+,24+/m0/s1
InChIKeyGMEFHGJTARIKCE-OFIDWRQHSA-N
XLogP-1.04
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (CID 51361639) is (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide is O=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The InChIKey is GMEFHGJTARIKCE-OFIDWRQHSA-N. The full InChI is InChI=1S/C25H32N4O8/c30-19(9-8-18-21(32)22(33)24(37-18)29-11-10-20(31)28-25(29)35)27-17(13-15-5-2-1-3-6-15)23(34)26-14-16-7-4-12-36-16/h1-3,5-6,10-11,16-18,21-22,24,32-33H,4,7-9,12-14H2,(H,26,34)(H,27,30)(H,28,31,35)/t16?,17-,18+,21+,22+,24+/m0/s1.
What are the key properties of (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
(2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 516.55 g/mol, XLogP of -1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 51361639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).