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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

C33H47N3O7S — CID 90183231

IUPACN-[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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H47N3O7S/c1-21-8-11-23(30-28(39)27(38)29(40)31(43-30)44-5)20-24(21)19-22-9-12-25(13-10-22)42-18-6-7-26(37)34-33(2,3)32(41)36-16-14-35(4)15-17-36/h8-13,20,27-31,38-40H,6-7,14-19H2,1-5H3,(H,34,37)/t27-,28-,29+,30+,31-/m1/s1
InChIKeyXYMKHYJDUDXRID-ZOROSQJXSA-N
MW629.82 g/mol
LogP2.26
Rot. Bonds11

About 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (PubChem CID 90183231) has the molecular formula C33H47N3O7S and a molecular weight of 629.82 g/mol. Its IUPAC name is 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
PubChem CID90183231
Molecular FormulaC33H47N3O7S
Molecular Weight629.82 g/mol
Exact Mass629.31
IUPAC NameN-[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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H47N3O7S/c1-21-8-11-23(30-28(39)27(38)29(40)31(43-30)44-5)20-24(21)19-22-9-12-25(13-10-22)42-18-6-7-26(37)34-33(2,3)32(41)36-16-14-35(4)15-17-36/h8-13,20,27-31,38-40H,6-7,14-19H2,1-5H3,(H,34,37)/t27-,28-,29+,30+,31-/m1/s1
InChIKeyXYMKHYJDUDXRID-ZOROSQJXSA-N
XLogP2.26
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide with MolForge

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Related Compounds

LX2761
CID 76070894
US9688710, 135 (3R,4R,5S,6R)-2-(3-(4-(3-((1-hydroxy-2-methylpropan-2-yl)amino)propoxy)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 74538678
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
US9688710, 37 2-methyl-2-(2-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)acetamido)propanamide
CID 76071231
(2S,3R,4R,5S,6R)-2-(3-(4-(3-((3-(dimethylamino)-2,2-dimethylpropyl)amino) propoxy)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 90183140
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, 124 4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)-N-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)butanamide
CID 133081845
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
(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide
CID 46897567

Frequently Asked Questions

What is the IUPAC name of 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
The IUPAC name of 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (CID 90183231) is 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.
What is the SMILES notation for 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
The canonical SMILES for 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
The InChIKey is XYMKHYJDUDXRID-ZOROSQJXSA-N. The full InChI is InChI=1S/C33H47N3O7S/c1-21-8-11-23(30-28(39)27(38)29(40)31(43-30)44-5)20-24(21)19-22-9-12-25(13-10-22)42-18-6-7-26(37)34-33(2,3)32(41)36-16-14-35(4)15-17-36/h8-13,20,27-31,38-40H,6-7,14-19H2,1-5H3,(H,34,37)/t27-,28-,29+,30+,31-/m1/s1.
What are the key properties of 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide has a molecular weight of 629.82 g/mol, XLogP of 2.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is sourced from PubChem (CID 90183231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).