(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide

C27H39N3O7S — CID 23652324

IUPAC(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide
SMILESCC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(/C=C/CC(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C27H39N3O7S/c1-15(2)21-18(25(30-29-21)37-26-24(36)23(35)22(34)19(13-31)38-26)12-17-10-8-16(9-11-17)6-5-7-20(33)28-27(3,4)14-32/h5-6,8-11,15,19,22-24,26,31-32,34-36H,7,12-14H2,1-4H3,(H,28,33)(H,29,30)/b6-5+/t19-,22-,23?,24-,26-/m1/s1
InChIKeyVCWCLMFSULYBLB-XICBBPQGSA-N
MW549.69 g/mol
LogP1.31
Rot. Bonds11

About (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide

(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide (PubChem CID 23652324) has the molecular formula C27H39N3O7S and a molecular weight of 549.69 g/mol. Its IUPAC name is (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide
PubChem CID23652324
Molecular FormulaC27H39N3O7S
Molecular Weight549.69 g/mol
Exact Mass549.25
IUPAC Name(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide
SMILESCC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(/C=C/CC(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C27H39N3O7S/c1-15(2)21-18(25(30-29-21)37-26-24(36)23(35)22(34)19(13-31)38-26)12-17-10-8-16(9-11-17)6-5-7-20(33)28-27(3,4)14-32/h5-6,8-11,15,19,22-24,26,31-32,34-36H,7,12-14H2,1-4H3,(H,28,33)(H,29,30)/b6-5+/t19-,22-,23?,24-,26-/m1/s1
InChIKeyVCWCLMFSULYBLB-XICBBPQGSA-N
XLogP1.31
TPSA168.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 51.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide with MolForge

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Related Compounds

N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 23652164
(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide
CID 143570919
1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 42605549
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87488003
(2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol
CID 23651857
[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate
CID 58952012
4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enoic acid
CID 91546072
benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate
CID 68539020
2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid
CID 68535916
(2S,3R,4S,5S,6R)-2-[[4-[(4-aminophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10453180
(2R,3R,4S,5S,6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696070
(6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 11168471

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide?
The IUPAC name of (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide (CID 23652324) is (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide.
What is the SMILES notation for (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide?
The canonical SMILES for (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide is CC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(/C=C/CC(=O)NC(C)(C)CO)cc1.
What is the InChIKey of (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide?
The InChIKey is VCWCLMFSULYBLB-XICBBPQGSA-N. The full InChI is InChI=1S/C27H39N3O7S/c1-15(2)21-18(25(30-29-21)37-26-24(36)23(35)22(34)19(13-31)38-26)12-17-10-8-16(9-11-17)6-5-7-20(33)28-27(3,4)14-32/h5-6,8-11,15,19,22-24,26,31-32,34-36H,7,12-14H2,1-4H3,(H,28,33)(H,29,30)/b6-5+/t19-,22-,23?,24-,26-/m1/s1.
What are the key properties of (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide?
(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide has a molecular weight of 549.69 g/mol, XLogP of 1.31, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide is sourced from PubChem (CID 23652324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).