2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide

C34H49N3O6S — CID 133081866

IUPAC2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(C)(C)C(=O)NC4CCNCC4)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H49N3O6S/c1-21-8-13-24(31-29(40)28(39)30(41)32(43-31)44-4)19-25(21)18-23-11-9-22(10-12-23)6-5-7-27(38)36-20-34(2,3)33(42)37-26-14-16-35-17-15-26/h8-13,19,26,28-32,35,39-41H,5-7,14-18,20H2,1-4H3,(H,36,38)(H,37,42)/t28-,29?,30+,31+,32-/m1/s1
InChIKeyXXJQFCIPOCHUPU-AHNRXQODSA-N
MW627.85 g/mol
LogP2.76
Rot. Bonds12

About 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide

2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide (PubChem CID 133081866) has the molecular formula C34H49N3O6S and a molecular weight of 627.85 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide
PubChem CID133081866
Molecular FormulaC34H49N3O6S
Molecular Weight627.85 g/mol
Exact Mass627.33
IUPAC Name2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(C)(C)C(=O)NC4CCNCC4)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H49N3O6S/c1-21-8-13-24(31-29(40)28(39)30(41)32(43-31)44-4)19-25(21)18-23-11-9-22(10-12-23)6-5-7-27(38)36-20-34(2,3)33(42)37-26-14-16-35-17-15-26/h8-13,19,26,28-32,35,39-41H,5-7,14-18,20H2,1-4H3,(H,36,38)(H,37,42)/t28-,29?,30+,31+,32-/m1/s1
InChIKeyXXJQFCIPOCHUPU-AHNRXQODSA-N
XLogP2.76
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

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
1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea
CID 133081788
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
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-6-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]hex-5-enamide
CID 166850355
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
CID 169294152
4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-ethylbutanamide
CID 133081796
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
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
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
(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 162618495
(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155483846
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide?
The IUPAC name of 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide (CID 133081866) is 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide.
What is the SMILES notation for 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide?
The canonical SMILES for 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(C)(C)C(=O)NC4CCNCC4)cc3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide?
The InChIKey is XXJQFCIPOCHUPU-AHNRXQODSA-N. The full InChI is InChI=1S/C34H49N3O6S/c1-21-8-13-24(31-29(40)28(39)30(41)32(43-31)44-4)19-25(21)18-23-11-9-22(10-12-23)6-5-7-27(38)36-20-34(2,3)33(42)37-26-14-16-35-17-15-26/h8-13,19,26,28-32,35,39-41H,5-7,14-18,20H2,1-4H3,(H,36,38)(H,37,42)/t28-,29?,30+,31+,32-/m1/s1.
What are the key properties of 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide?
2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide has a molecular weight of 627.85 g/mol, XLogP of 2.76, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide is sourced from PubChem (CID 133081866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).