2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate

C35H46N2O14S2 — CID 122677501

IUPAC2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H46N2O14S2/c1-24-8-12-29(13-9-24)52(42,43)50-27(4)31(38)46-18-20-48-33(40)36-17-16-26(3)22-35(6,7)23-37-34(41)49-21-19-47-32(39)28(5)51-53(44,45)30-14-10-25(2)11-15-30/h8-15,26H,4-5,16-23H2,1-3,6-7H3,(H,36,40)(H,37,41)
InChIKeyMCCDSXMZUWHBJX-UHFFFAOYSA-N
MW782.89 g/mol
LogP4.42
Rot. Bonds21

About 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate

2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate (PubChem CID 122677501) has the molecular formula C35H46N2O14S2 and a molecular weight of 782.89 g/mol. Its IUPAC name is 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate.

Molecular Properties

Compound Name2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
PubChem CID122677501
Molecular FormulaC35H46N2O14S2
Molecular Weight782.89 g/mol
Exact Mass782.24
IUPAC Name2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H46N2O14S2/c1-24-8-12-29(13-9-24)52(42,43)50-27(4)31(38)46-18-20-48-33(40)36-17-16-26(3)22-35(6,7)23-37-34(41)49-21-19-47-32(39)28(5)51-53(44,45)30-14-10-25(2)11-15-30/h8-15,26H,4-5,16-23H2,1-3,6-7H3,(H,36,40)(H,37,41)
InChIKeyMCCDSXMZUWHBJX-UHFFFAOYSA-N
XLogP4.42
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677510
2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101153803
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate
CID 87667464
2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
CID 58150321
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate
CID 166780031
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The IUPAC name of 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate (CID 122677501) is 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate.
What is the SMILES notation for 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The canonical SMILES for 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate is C=C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The InChIKey is MCCDSXMZUWHBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O14S2/c1-24-8-12-29(13-9-24)52(42,43)50-27(4)31(38)46-18-20-48-33(40)36-17-16-26(3)22-35(6,7)23-37-34(41)49-21-19-47-32(39)28(5)51-53(44,45)30-14-10-25(2)11-15-30/h8-15,26H,4-5,16-23H2,1-3,6-7H3,(H,36,40)(H,37,41).
What are the key properties of 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate has a molecular weight of 782.89 g/mol, XLogP of 4.42, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate is sourced from PubChem (CID 122677501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).