(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide

C21H24N4O7 — CID 51361673

IUPAC(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24N4O7/c26-14-8-11-25(21(31)23-14)20-16(28)15(27)17(32-20)18(29)22-13-6-4-12(5-7-13)19(30)24-9-2-1-3-10-24/h4-8,11,15-17,20,27-28H,1-3,9-10H2,(H,22,29)(H,23,26,31)/t15-,16+,17-,20+/m0/s1
InChIKeyPBVRJYCTXXCVJF-PFRQMTDMSA-N
MW444.44 g/mol
LogP-0.58
Rot. Bonds4

About (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide

(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide (PubChem CID 51361673) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
PubChem CID51361673
Molecular FormulaC21H24N4O7
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24N4O7/c26-14-8-11-25(21(31)23-14)20-16(28)15(27)17(32-20)18(29)22-13-6-4-12(5-7-13)19(30)24-9-2-1-3-10-24/h4-8,11,15-17,20,27-28H,1-3,9-10H2,(H,22,29)(H,23,26,31)/t15-,16+,17-,20+/m0/s1
InChIKeyPBVRJYCTXXCVJF-PFRQMTDMSA-N
XLogP-0.58
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide (CID 51361673) is (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide?
The InChIKey is PBVRJYCTXXCVJF-PFRQMTDMSA-N. The full InChI is InChI=1S/C21H24N4O7/c26-14-8-11-25(21(31)23-14)20-16(28)15(27)17(32-20)18(29)22-13-6-4-12(5-7-13)19(30)24-9-2-1-3-10-24/h4-8,11,15-17,20,27-28H,1-3,9-10H2,(H,22,29)(H,23,26,31)/t15-,16+,17-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide has a molecular weight of 444.44 g/mol, XLogP of -0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[4-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 51361673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).