[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate

C28H40N6O9S — CID 118613764

IUPAC[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCC1(C)CC(NC(=O)Nc2nc(=S)[nH][nH]2)CC(C)(C)C1
InChIInChI=1S/C28H40N6O9S/c1-7-19(35)40-14-28(15-41-20(36)8-2,16-42-21(37)9-3)17-43-25(39)29-13-27(6)11-18(10-26(4,5)12-27)30-23(38)31-22-32-24(44)34-33-22/h7-9,18H,1-3,10-17H2,4-6H3,(H,29,39)(H4,30,31,32,33,34,38,44)
InChIKeySVECKANXRMNNFN-UHFFFAOYSA-N
MW636.73 g/mol
LogP3.07
Rot. Bonds15

About [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate

[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate (PubChem CID 118613764) has the molecular formula C28H40N6O9S and a molecular weight of 636.73 g/mol. Its IUPAC name is [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate
PubChem CID118613764
Molecular FormulaC28H40N6O9S
Molecular Weight636.73 g/mol
Exact Mass636.26
IUPAC Name[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCC1(C)CC(NC(=O)Nc2nc(=S)[nH][nH]2)CC(C)(C)C1
InChIInChI=1S/C28H40N6O9S/c1-7-19(35)40-14-28(15-41-20(36)8-2,16-42-21(37)9-3)17-43-25(39)29-13-27(6)11-18(10-26(4,5)12-27)30-23(38)31-22-32-24(44)34-33-22/h7-9,18H,1-3,10-17H2,4-6H3,(H,29,39)(H4,30,31,32,33,34,38,44)
InChIKeySVECKANXRMNNFN-UHFFFAOYSA-N
XLogP3.07
TPSA202.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate with MolForge

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Related Compounds

[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720
2-prop-2-enoyloxyethyl 6-[6-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]hexanoyloxy]hexanoate
CID 153268686
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate
CID 156874786
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
CID 58592229
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
3-[3-(3-methoxypropoxycarbonyloxy)propoxycarbonyloxy]propyl 3-[1,3,3-trimethyl-5-[[5-[methyl-bis(trimethylsilyloxy)silyl]-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-2-[[1,3,3-trimethyl-5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]cyclohexyl]methylcarbamoyloxymethyl]pentoxy]carbonylamino]cyclohexyl]propanoate
CID 157237790
2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 122597542
2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 102370735
2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 143043615
2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 88898625

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate?
The IUPAC name of [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate (CID 118613764) is [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate.
What is the SMILES notation for [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate?
The canonical SMILES for [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCC1(C)CC(NC(=O)Nc2nc(=S)[nH][nH]2)CC(C)(C)C1.
What is the InChIKey of [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate?
The InChIKey is SVECKANXRMNNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O9S/c1-7-19(35)40-14-28(15-41-20(36)8-2,16-42-21(37)9-3)17-43-25(39)29-13-27(6)11-18(10-26(4,5)12-27)30-23(38)31-22-32-24(44)34-33-22/h7-9,18H,1-3,10-17H2,4-6H3,(H,29,39)(H4,30,31,32,33,34,38,44).
What are the key properties of [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate?
[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate has a molecular weight of 636.73 g/mol, XLogP of 3.07, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate is sourced from PubChem (CID 118613764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).