(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide

C36H40F3N5O13 — CID 162652684

IUPAC(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C36H40F3N5O13/c1-52-29-27(48)28(55-33(29)44-15-12-25(46)42-35(44)51)30(31(40)49)56-34-26(47)23(45)16-24(54-34)32(50)41-17-18-2-4-19(5-3-18)43-13-10-21(11-14-43)53-20-6-8-22(9-7-20)57-36(37,38)39/h2-9,12,15-16,21,23,26-30,33-34,45,47-48H,10-11,13-14,17H2,1H3,(H2,40,49)(H,41,50)(H,42,46,51)/t23-,26-,27+,28-,29+,30+,33+,34+/m0/s1
InChIKeyWNYCDECMGYDEDQ-XXRAEKJGSA-N
MW807.73 g/mol
LogP-0.09
Rot. Bonds13

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 162652684) has the molecular formula C36H40F3N5O13 and a molecular weight of 807.73 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID162652684
Molecular FormulaC36H40F3N5O13
Molecular Weight807.73 g/mol
Exact Mass807.26
IUPAC Name(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C36H40F3N5O13/c1-52-29-27(48)28(55-33(29)44-15-12-25(46)42-35(44)51)30(31(40)49)56-34-26(47)23(45)16-24(54-34)32(50)41-17-18-2-4-19(5-3-18)43-13-10-21(11-14-43)53-20-6-8-22(9-7-20)57-36(37,38)39/h2-9,12,15-16,21,23,26-30,33-34,45,47-48H,10-11,13-14,17H2,1H3,(H2,40,49)(H,41,50)(H,42,46,51)/t23-,26-,27+,28-,29+,30+,33+,34+/m0/s1
InChIKeyWNYCDECMGYDEDQ-XXRAEKJGSA-N
XLogP-0.09
TPSA246.36 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.73
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 162652684) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide is CO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WNYCDECMGYDEDQ-XXRAEKJGSA-N. The full InChI is InChI=1S/C36H40F3N5O13/c1-52-29-27(48)28(55-33(29)44-15-12-25(46)42-35(44)51)30(31(40)49)56-34-26(47)23(45)16-24(54-34)32(50)41-17-18-2-4-19(5-3-18)43-13-10-21(11-14-43)53-20-6-8-22(9-7-20)57-36(37,38)39/h2-9,12,15-16,21,23,26-30,33-34,45,47-48H,10-11,13-14,17H2,1H3,(H2,40,49)(H,41,50)(H,42,46,51)/t23-,26-,27+,28-,29+,30+,33+,34+/m0/s1.
What are the key properties of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 807.73 g/mol, XLogP of -0.09, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 162652684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).