N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

C31H43N3O6S — CID 133081845

IUPACN-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H43N3O6S/c1-20-7-12-23(30-28(38)27(37)29(39)31(40-30)41-3)18-24(20)17-22-10-8-21(9-11-22)5-4-6-25(35)32-19-26(36)34-15-13-33(2)14-16-34/h7-12,18,27-31,37-39H,4-6,13-17,19H2,1-3H3,(H,32,35)/t27-,28-,29+,30+,31-/m1/s1
InChIKeyBLOLQGRGPZTRLZ-ZOROSQJXSA-N
MW585.77 g/mol
LogP1.64
Rot. Bonds10

About N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide (PubChem CID 133081845) has the molecular formula C31H43N3O6S and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
PubChem CID133081845
Molecular FormulaC31H43N3O6S
Molecular Weight585.77 g/mol
Exact Mass585.29
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H43N3O6S/c1-20-7-12-23(30-28(38)27(37)29(39)31(40-30)41-3)18-24(20)17-22-10-8-21(9-11-22)5-4-6-25(35)32-19-26(36)34-15-13-33(2)14-16-34/h7-12,18,27-31,37-39H,4-6,13-17,19H2,1-3H3,(H,32,35)/t27-,28-,29+,30+,31-/m1/s1
InChIKeyBLOLQGRGPZTRLZ-ZOROSQJXSA-N
XLogP1.64
TPSA122.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.77
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide with MolForge

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Related Compounds

LX2761
CID 76070894
N-(2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
CID 76070792
2,2-Dimethyl-3-[[4-[4-[[2-methyl-5-[(5R)-5-C-(methylthio)-I(2)-D-xylopyranosyl]phenyl]methyl]phenyl]butyl]amino]propanamide
CID 76070897
US9688710, 45 N-(2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butanamide
CID 90183231
US9688710, 147 N-(2-methyl-1-((1-methylpiperidin-4-yl)amino)-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
CID 117642291
US9688710, 116 4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)-N-(1-(4-methylpiperazine-1-carbonyl)cyclopropyl)butanamide
CID 133081837
US9688710, 120 N-(2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
CID 133081841
US9688710, 127 N-(2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
CID 133081848
US9688710, 129 2-methyl-2-((4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butyl)amino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 133081850
US9688710, 132 N-(1-((2-(dimethylamino)ethyl)(methyl)amino)-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
CID 133081853
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
CID 76070791
US9688710, 1 (E)-3-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 76070790

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-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 133081845) is N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The InChIKey is BLOLQGRGPZTRLZ-ZOROSQJXSA-N. The full InChI is InChI=1S/C31H43N3O6S/c1-20-7-12-23(30-28(38)27(37)29(39)31(40-30)41-3)18-24(20)17-22-10-8-21(9-11-22)5-4-6-25(35)32-19-26(36)34-15-13-33(2)14-16-34/h7-12,18,27-31,37-39H,4-6,13-17,19H2,1-3H3,(H,32,35)/t27-,28-,29+,30+,31-/m1/s1.
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide has a molecular weight of 585.77 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 133081845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).