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

C37H55N3O8 — CID 91462986

IUPACN-[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
SMILESCCCc1cc(OC)c(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C37H55N3O8/c1-9-10-25-21-28(47-8)27(33-32(44)31(43)30(42)29(22-41)48-33)20-26(25)19-24-13-11-23(12-14-24)15-16-36(2,3)34(45)39-37(4,5)35(46)38-17-18-40(6)7/h11-16,20-21,29-33,41-44H,9-10,17-19,22H2,1-8H3,(H,38,46)(H,39,45)
InChIKeyXUFFYUZCORWULS-UHFFFAOYSA-N
MW669.86 g/mol
LogP2.37
Rot. Bonds15

About 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

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 (PubChem CID 91462986) has the molecular formula C37H55N3O8 and a molecular weight of 669.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91462986
Molecular FormulaC37H55N3O8
Molecular Weight669.86 g/mol
Exact Mass669.40
IUPAC NameN-[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
SMILESCCCc1cc(OC)c(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C37H55N3O8/c1-9-10-25-21-28(47-8)27(33-32(44)31(43)30(42)29(22-41)48-33)20-26(25)19-24-13-11-23(12-14-24)15-16-36(2,3)34(45)39-37(4,5)35(46)38-17-18-40(6)7/h11-16,20-21,29-33,41-44H,9-10,17-19,22H2,1-8H3,(H,38,46)(H,39,45)
InChIKeyXUFFYUZCORWULS-UHFFFAOYSA-N
XLogP2.37
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
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
(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
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
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285744
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498876
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfonyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 90178410
1-[2,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 59974727
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-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89260911
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-7-[(4-propylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 135377313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(OC)c(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is XUFFYUZCORWULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O8/c1-9-10-25-21-28(47-8)27(33-32(44)31(43)30(42)29(22-41)48-33)20-26(25)19-24-13-11-23(12-14-24)15-16-36(2,3)34(45)39-37(4,5)35(46)38-17-18-40(6)7/h11-16,20-21,29-33,41-44H,9-10,17-19,22H2,1-8H3,(H,38,46)(H,39,45).
What are the key properties of 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?
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 has a molecular weight of 669.86 g/mol, XLogP of 2.37, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91462986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).