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

C38H57N3O6 — CID 91275529

IUPAC2-[[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
SMILESCCC(C)c1cc(OC)c(C2CC(O)C(O)C(CO)O2)cc1Cc1ccc(C=CC(C)(C)CNC(C)(C)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C38H57N3O6/c1-8-25(2)29-21-32(46-7)30(33-22-31(43)35(44)34(23-42)47-33)20-28(29)19-27-11-9-26(10-12-27)13-14-37(3,4)24-40-38(5,6)36(45)41-17-15-39-16-18-41/h9-14,20-21,25,31,33-35,39-40,42-44H,8,15-19,22-24H2,1-7H3
InChIKeyXRYDWLGCMXRXBH-UHFFFAOYSA-N
MW651.89 g/mol
LogP4.18
Rot. Bonds13

About 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

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 (PubChem CID 91275529) has the molecular formula C38H57N3O6 and a molecular weight of 651.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID91275529
Molecular FormulaC38H57N3O6
Molecular Weight651.89 g/mol
Exact Mass651.42
IUPAC Name2-[[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
SMILESCCC(C)c1cc(OC)c(C2CC(O)C(O)C(CO)O2)cc1Cc1ccc(C=CC(C)(C)CNC(C)(C)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C38H57N3O6/c1-8-25(2)29-21-32(46-7)30(33-22-31(43)35(44)34(23-42)47-33)20-28(29)19-27-11-9-26(10-12-27)13-14-37(3,4)24-40-38(5,6)36(45)41-17-15-39-16-18-41/h9-14,20-21,25,31,33-35,39-40,42-44H,8,15-19,22-24H2,1-7H3
InChIKeyXRYDWLGCMXRXBH-UHFFFAOYSA-N
XLogP4.18
TPSA123.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.89
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
CID 71156849
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
CID 166735989
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
(3S)-6-[7-chloro-6-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410232
(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410099
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
CID 137410201
2-(4-ethyl-2-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 107664987
[(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
(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 118974025
2-(5-ethyl-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82090895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)c1cc(OC)c(C2CC(O)C(O)C(CO)O2)cc1Cc1ccc(C=CC(C)(C)CNC(C)(C)C(=O)N2CCNCC2)cc1.
What is the InChIKey of 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?
The InChIKey is XRYDWLGCMXRXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6/c1-8-25(2)29-21-32(46-7)30(33-22-31(43)35(44)34(23-42)47-33)20-28(29)19-27-11-9-26(10-12-27)13-14-37(3,4)24-40-38(5,6)36(45)41-17-15-39-16-18-41/h9-14,20-21,25,31,33-35,39-40,42-44H,8,15-19,22-24H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 651.89 g/mol, XLogP of 4.18, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91275529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).