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

C39H58N2O7 — CID 91003600

IUPAC4-[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
SMILESCCCc1cc(OC)c(C2OC(CO)CC(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)C)cc1C
InChIInChI=1S/C39H58N2O7/c1-11-12-27-20-32(47-10)30(34-33(44)31(43)21-29(22-42)48-34)19-28(27)18-26-14-13-25(17-24(26)2)15-16-38(6,7)35(45)41-39(8,9)36(46)40-23-37(3,4)5/h13-17,19-20,29,31,33-34,42-44H,11-12,18,21-23H2,1-10H3,(H,40,46)(H,41,45)
InChIKeyAENWIMUIHNBBAY-UHFFFAOYSA-N
MW666.90 g/mol
LogP5.19
Rot. Bonds13

About 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

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 (PubChem CID 91003600) has the molecular formula C39H58N2O7 and a molecular weight of 666.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID91003600
Molecular FormulaC39H58N2O7
Molecular Weight666.90 g/mol
Exact Mass666.42
IUPAC Name4-[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
SMILESCCCc1cc(OC)c(C2OC(CO)CC(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)C)cc1C
InChIInChI=1S/C39H58N2O7/c1-11-12-27-20-32(47-10)30(34-33(44)31(43)21-29(22-42)48-34)19-28(27)18-26-14-13-25(17-24(26)2)15-16-38(6,7)35(45)41-39(8,9)36(46)40-23-37(3,4)5/h13-17,19-20,29,31,33-34,42-44H,11-12,18,21-23H2,1-10H3,(H,40,46)(H,41,45)
InChIKeyAENWIMUIHNBBAY-UHFFFAOYSA-N
XLogP5.19
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[4-methoxy-2-propyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethylbut-3-enamide
CID 91462986
4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
CID 91169500
[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate
CID 163876235
6-(hydroxymethyl)-2-[4-methoxy-3-[(4-methylphenyl)methyl]phenyl]oxane-3,4-diol
CID 163887720
4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate
CID 143667270
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
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
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498374
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(OC)c(C2OC(CO)CC(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)C)cc1C.
What is the InChIKey of 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?
The InChIKey is AENWIMUIHNBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2O7/c1-11-12-27-20-32(47-10)30(34-33(44)31(43)21-29(22-42)48-34)19-28(27)18-26-14-13-25(17-24(26)2)15-16-38(6,7)35(45)41-39(8,9)36(46)40-23-37(3,4)5/h13-17,19-20,29,31,33-34,42-44H,11-12,18,21-23H2,1-10H3,(H,40,46)(H,41,45).
What are the key properties of 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?
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 has a molecular weight of 666.90 g/mol, XLogP of 5.19, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91003600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).