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

C25H30N4O11 — CID 142045500

IUPAC(2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCc1cccc(NC(=O)C2=C[C@H](O)C(O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)c1
InChIInChI=1S/C25H30N4O11/c1-3-11-5-4-6-12(9-11)27-22(35)14-10-13(30)16(32)24(38-14)40-20(21(26)34)19-18(37-2)17(33)23(39-19)29-8-7-15(31)28-25(29)36/h4-10,13,16-20,23-24,30,32-33H,3H2,1-2H3,(H2,26,34)(H,27,35)(H,28,31,36)/t13-,16?,17+,18-,19-,20+,23+,24+/m0/s1
InChIKeyITQSXPGDVUSGES-KCFCPRAHSA-N
MW562.53 g/mol
LogP-2.16
Rot. Bonds9

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

(2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 142045500) has the molecular formula C25H30N4O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID142045500
Molecular FormulaC25H30N4O11
Molecular Weight562.53 g/mol
Exact Mass562.19
IUPAC Name(2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCc1cccc(NC(=O)C2=C[C@H](O)C(O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)c1
InChIInChI=1S/C25H30N4O11/c1-3-11-5-4-6-12(9-11)27-22(35)14-10-13(30)16(32)24(38-14)40-20(21(26)34)19-18(37-2)17(33)23(39-19)29-8-7-15(31)28-25(29)36/h4-10,13,16-20,23-24,30,32-33H,3H2,1-2H3,(H2,26,34)(H,27,35)(H,28,31,36)/t13-,16?,17+,18-,19-,20+,23+,24+/m0/s1
InChIKeyITQSXPGDVUSGES-KCFCPRAHSA-N
XLogP-2.16
TPSA224.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 513562
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(4-fluoro-3-methylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 58777268
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 71222070
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 89386781
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-(phenylcarbamoyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate
CID 513191
2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 22890385
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 71222054
(2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 139583518
(2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 162900232
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 89386745
[(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate
CID 58777328
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-formyloxolan-3-yl] octyl carbonate
CID 59916399

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 142045500) is (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is CCc1cccc(NC(=O)C2=C[C@H](O)C(O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)c1.
What is the InChIKey of (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ITQSXPGDVUSGES-KCFCPRAHSA-N. The full InChI is InChI=1S/C25H30N4O11/c1-3-11-5-4-6-12(9-11)27-22(35)14-10-13(30)16(32)24(38-14)40-20(21(26)34)19-18(37-2)17(33)23(39-19)29-8-7-15(31)28-25(29)36/h4-10,13,16-20,23-24,30,32-33H,3H2,1-2H3,(H2,26,34)(H,27,35)(H,28,31,36)/t13-,16?,17+,18-,19-,20+,23+,24+/m0/s1.
What are the key properties of (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 562.53 g/mol, XLogP of -2.16, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 142045500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).