N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

C35H51N3O8 — CID 139366337

IUPACN-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
SMILESCc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C35H51N3O8/c1-22-11-16-26(35-30(42)28(40)29(41)34(46-35,21-45-35)33(4,5)44)20-25(22)19-24-14-12-23(13-15-24)9-8-10-27(39)37-32(2,3)31(43)36-17-18-38(6)7/h11-16,20,28-30,40-42,44H,8-10,17-19,21H2,1-7H3,(H,36,43)(H,37,39)/t28-,29-,30+,34-,35-/m0/s1
InChIKeyGCAQVQVJBQYCOX-KGOLWZGCSA-N
MW641.81 g/mol
LogP1.29
Rot. Bonds13

About N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide (PubChem CID 139366337) has the molecular formula C35H51N3O8 and a molecular weight of 641.81 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
PubChem CID139366337
Molecular FormulaC35H51N3O8
Molecular Weight641.81 g/mol
Exact Mass641.37
IUPAC NameN-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
SMILESCc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C35H51N3O8/c1-22-11-16-26(35-30(42)28(40)29(41)34(46-35,21-45-35)33(4,5)44)20-25(22)19-24-14-12-23(13-15-24)9-8-10-27(39)37-32(2,3)31(43)36-17-18-38(6)7/h11-16,20,28-30,40-42,44H,8-10,17-19,21H2,1-7H3,(H,36,43)(H,37,39)/t28-,29-,30+,34-,35-/m0/s1
InChIKeyGCAQVQVJBQYCOX-KGOLWZGCSA-N
XLogP1.29
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide with MolForge

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Related Compounds

(2S)-N-[2-(dimethylamino)ethyl]-1-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoyl]azetidine-2-carboxamide
CID 139388628
2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 139389913
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
N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide
CID 158199303
N-[2-(dimethylamino)ethyl]-2-[4-[4-[[5-[(5S)-6-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)oxan-2-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methylpropanamide
CID 139366517
(1S,2S,3S,4R,5S)-5-[3-[(4-butylphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 176777245
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 118377806
2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid
CID 155351668
2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846135
2-[4-[4-[[5-[(2S,6R)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]propanamide
CID 166846012
2-methyl-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846080
N-[2-[benzyl(methyl)amino]ethyl]-4-[4-[(2-methylphenyl)methyl]phenyl]butanamide
CID 166850502

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide (CID 139366337) is N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide is Cc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
The InChIKey is GCAQVQVJBQYCOX-KGOLWZGCSA-N. The full InChI is InChI=1S/C35H51N3O8/c1-22-11-16-26(35-30(42)28(40)29(41)34(46-35,21-45-35)33(4,5)44)20-25(22)19-24-14-12-23(13-15-24)9-8-10-27(39)37-32(2,3)31(43)36-17-18-38(6)7/h11-16,20,28-30,40-42,44H,8-10,17-19,21H2,1-7H3,(H,36,43)(H,37,39)/t28-,29-,30+,34-,35-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide has a molecular weight of 641.81 g/mol, XLogP of 1.29, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide is sourced from PubChem (CID 139366337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).