prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate

C28H35N3O8S — CID 71534078

IUPACprop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate
SMILESC=CCOC(=O)C[C@H]1NC(=O)[C@H](CO)N(Cc2ccc(CNS(=O)(=O)c3c(C)cc(OC)c(C)c3C)cc2)C1=O
InChIInChI=1S/C28H35N3O8S/c1-6-11-39-25(33)13-22-28(35)31(23(16-32)27(34)30-22)15-21-9-7-20(8-10-21)14-29-40(36,37)26-17(2)12-24(38-5)18(3)19(26)4/h6-10,12,22-23,29,32H,1,11,13-16H2,2-5H3,(H,30,34)/t22-,23+/m1/s1
InChIKeyVCBONHFXYYURCM-PKTZIBPZSA-N
MW573.67 g/mol
LogP1.41
Rot. Bonds12

About prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate

prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate (PubChem CID 71534078) has the molecular formula C28H35N3O8S and a molecular weight of 573.67 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate
PubChem CID71534078
Molecular FormulaC28H35N3O8S
Molecular Weight573.67 g/mol
Exact Mass573.21
IUPAC Nameprop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate
SMILESC=CCOC(=O)C[C@H]1NC(=O)[C@H](CO)N(Cc2ccc(CNS(=O)(=O)c3c(C)cc(OC)c(C)c3C)cc2)C1=O
InChIInChI=1S/C28H35N3O8S/c1-6-11-39-25(33)13-22-28(35)31(23(16-32)27(34)30-22)15-21-9-7-20(8-10-21)14-29-40(36,37)26-17(2)12-24(38-5)18(3)19(26)4/h6-10,12,22-23,29,32H,1,11,13-16H2,2-5H3,(H,30,34)/t22-,23+/m1/s1
InChIKeyVCBONHFXYYURCM-PKTZIBPZSA-N
XLogP1.41
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate with MolForge

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Related Compounds

4-methoxy-2,3,6-trimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 3602682
benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 71534388
N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3781710
N-[(3,5-dimethoxyphenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 5014375
N-[(3,4-dimethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 7938177
ethyl 5-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-1H-pyrazole-4-carboxylate
CID 3426999
4-methoxy-2,3,6-trimethyl-N-(2-sulfamoylethyl)benzenesulfonamide
CID 171675227
diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate
CID 3860519
N-[2-(4-ethoxyphenyl)ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3527487
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979
4-methoxy-2,3,6-trimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 5163002
N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 94633814

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate (CID 71534078) is prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate is C=CCOC(=O)C[C@H]1NC(=O)[C@H](CO)N(Cc2ccc(CNS(=O)(=O)c3c(C)cc(OC)c(C)c3C)cc2)C1=O.
What is the InChIKey of prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate?
The InChIKey is VCBONHFXYYURCM-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H35N3O8S/c1-6-11-39-25(33)13-22-28(35)31(23(16-32)27(34)30-22)15-21-9-7-20(8-10-21)14-29-40(36,37)26-17(2)12-24(38-5)18(3)19(26)4/h6-10,12,22-23,29,32H,1,11,13-16H2,2-5H3,(H,30,34)/t22-,23+/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate?
prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate has a molecular weight of 573.67 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate is sourced from PubChem (CID 71534078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).