3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide

C35H52N2O6 — CID 118344657

IUPAC3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide
SMILESCc1cc(/C=C/C(C)(C)CNCC(C)(C)C(N)=O)ccc1Cc1cc(C2OC(CO)[C@@H](O)[C@H](C)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C35H52N2O6/c1-20(2)26-16-28(39)27(32-31(41)22(4)30(40)29(17-38)43-32)15-25(26)14-24-10-9-23(13-21(24)3)11-12-34(5,6)18-37-19-35(7,8)33(36)42/h9-13,15-16,20,22,29-32,37-41H,14,17-19H2,1-8H3,(H2,36,42)/b12-11+/t22-,29?,30-,31+,32?/m0/s1
InChIKeyVNWOXYWLBYTAEF-KZUNHUGWSA-N
MW596.81 g/mol
LogP4.35
Rot. Bonds12

About 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide

3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide (PubChem CID 118344657) has the molecular formula C35H52N2O6 and a molecular weight of 596.81 g/mol. Its IUPAC name is 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide
PubChem CID118344657
Molecular FormulaC35H52N2O6
Molecular Weight596.81 g/mol
Exact Mass596.38
IUPAC Name3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide
SMILESCc1cc(/C=C/C(C)(C)CNCC(C)(C)C(N)=O)ccc1Cc1cc(C2OC(CO)[C@@H](O)[C@H](C)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C35H52N2O6/c1-20(2)26-16-28(39)27(32-31(41)22(4)30(40)29(17-38)43-32)15-25(26)14-24-10-9-23(13-21(24)3)11-12-34(5,6)18-37-19-35(7,8)33(36)42/h9-13,15-16,20,22,29-32,37-41H,14,17-19H2,1-8H3,(H2,36,42)/b12-11+/t22-,29?,30-,31+,32?/m0/s1
InChIKeyVNWOXYWLBYTAEF-KZUNHUGWSA-N
XLogP4.35
TPSA145.27 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione
CID 157440619
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide
CID 90920315
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate
CID 58554979
(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione
CID 165077172
4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-N-[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
CID 91003600
1-[2-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
CID 24851869
(1E,6E)-1-[4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-7-[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione;(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methylphenyl]hepta-1,6-diene-3,5-dione;(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione
CID 158049105
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid
CID 122463176
2-[[4-[4-[[2-butan-2-yl-5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methoxyphenyl]methyl]phenyl]-2,2-dimethylbut-3-enyl]amino]-2-methyl-1-piperazin-1-ylpropan-1-one
CID 91275529
[3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
CID 89240528

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide (CID 118344657) is 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide is Cc1cc(/C=C/C(C)(C)CNCC(C)(C)C(N)=O)ccc1Cc1cc(C2OC(CO)[C@@H](O)[C@H](C)[C@H]2O)c(O)cc1C(C)C.
What is the InChIKey of 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide?
The InChIKey is VNWOXYWLBYTAEF-KZUNHUGWSA-N. The full InChI is InChI=1S/C35H52N2O6/c1-20(2)26-16-28(39)27(32-31(41)22(4)30(40)29(17-38)43-32)15-25(26)14-24-10-9-23(13-21(24)3)11-12-34(5,6)18-37-19-35(7,8)33(36)42/h9-13,15-16,20,22,29-32,37-41H,14,17-19H2,1-8H3,(H2,36,42)/b12-11+/t22-,29?,30-,31+,32?/m0/s1.
What are the key properties of 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide?
3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide has a molecular weight of 596.81 g/mol, XLogP of 4.35, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 118344657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).