(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

C35H49N3O8 — CID 139388628

IUPAC(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
SMILESCc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(CCCC(=O)N2CC[C@H]2C(=O)NCCN(C)C)cc1
InChIInChI=1S/C35H49N3O8/c1-22-9-14-26(35-31(42)29(40)30(41)34(46-35,21-45-35)33(2,3)44)20-25(22)19-24-12-10-23(11-13-24)7-6-8-28(39)38-17-15-27(38)32(43)36-16-18-37(4)5/h9-14,20,27,29-31,40-42,44H,6-8,15-19,21H2,1-5H3,(H,36,43)/t27-,29-,30-,31+,34-,35-/m0/s1
InChIKeyNGIZSHYYGSZCET-PDMVVSJHSA-N
MW639.79 g/mol
LogP0.99
Rot. Bonds12

About (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

(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 (PubChem CID 139388628) has the molecular formula C35H49N3O8 and a molecular weight of 639.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139388628
Molecular FormulaC35H49N3O8
Molecular Weight639.79 g/mol
Exact Mass639.35
IUPAC Name(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
SMILESCc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(CCCC(=O)N2CC[C@H]2C(=O)NCCN(C)C)cc1
InChIInChI=1S/C35H49N3O8/c1-22-9-14-26(35-31(42)29(40)30(41)34(46-35,21-45-35)33(2,3)44)20-25(22)19-24-12-10-23(11-13-24)7-6-8-28(39)38-17-15-27(38)32(43)36-16-18-37(4)5/h9-14,20,27,29-31,40-42,44H,6-8,15-19,21H2,1-5H3,(H,36,43)/t27-,29-,30-,31+,34-,35-/m0/s1
InChIKeyNGIZSHYYGSZCET-PDMVVSJHSA-N
XLogP0.99
TPSA152.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.79
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 155372226
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
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
(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
1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 91337986
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
(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886
N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
CID 170392454
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
N-[2-[benzyl(methyl)amino]ethyl]-4-[4-[(2-methylphenyl)methyl]phenyl]butanamide
CID 166850502
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110304947

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(CCCC(=O)N2CC[C@H]2C(=O)NCCN(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is NGIZSHYYGSZCET-PDMVVSJHSA-N. The full InChI is InChI=1S/C35H49N3O8/c1-22-9-14-26(35-31(42)29(40)30(41)34(46-35,21-45-35)33(2,3)44)20-25(22)19-24-12-10-23(11-13-24)7-6-8-28(39)38-17-15-27(38)32(43)36-16-18-37(4)5/h9-14,20,27,29-31,40-42,44H,6-8,15-19,21H2,1-5H3,(H,36,43)/t27-,29-,30-,31+,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.79 g/mol, XLogP of 0.99, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139388628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).