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

C34H53N5O10 — CID 153268686

IUPAC2-prop-2-enoyloxyethyl 6-[6-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]hexanoyloxy]hexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)cc(=O)[nH]2)C1
InChIInChI=1S/C34H53N5O10/c1-6-27(41)47-17-18-48-29(43)14-9-7-11-15-46-28(42)13-10-8-12-16-49-32(45)37-25-20-33(3,4)22-34(5,21-25)23-35-31(44)39-30-36-24(2)19-26(40)38-30/h6,19,25H,1,7-18,20-23H2,2-5H3,(H,37,45)(H3,35,36,38,39,40,44)
InChIKeyWWRQQWYUEXWPCH-UHFFFAOYSA-N
MW691.82 g/mol
LogP4.45
Rot. Bonds20

About 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

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 (PubChem CID 153268686) has the molecular formula C34H53N5O10 and a molecular weight of 691.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 6-[6-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]hexanoyloxy]hexanoate
PubChem CID153268686
Molecular FormulaC34H53N5O10
Molecular Weight691.82 g/mol
Exact Mass691.38
IUPAC Name2-prop-2-enoyloxyethyl 6-[6-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]hexanoyloxy]hexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)cc(=O)[nH]2)C1
InChIInChI=1S/C34H53N5O10/c1-6-27(41)47-17-18-48-29(43)14-9-7-11-15-46-28(42)13-10-8-12-16-49-32(45)37-25-20-33(3,4)22-34(5,21-25)23-35-31(44)39-30-36-24(2)19-26(40)38-30/h6,19,25H,1,7-18,20-23H2,2-5H3,(H,37,45)(H3,35,36,38,39,40,44)
InChIKeyWWRQQWYUEXWPCH-UHFFFAOYSA-N
XLogP4.45
TPSA204.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate
CID 136601055
propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate
CID 156874786
ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate
CID 160902170
[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate
CID 137048957
2-[2-[[5-(2-hexyldecoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-(2-hexyldecoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 135911737
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
CID 58592229
[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
5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate
CID 161279498
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethyl N-methylcarbamate;2-octyldodecyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 157306186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)cc(=O)[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is WWRQQWYUEXWPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O10/c1-6-27(41)47-17-18-48-29(43)14-9-7-11-15-46-28(42)13-10-8-12-16-49-32(45)37-25-20-33(3,4)22-34(5,21-25)23-35-31(44)39-30-36-24(2)19-26(40)38-30/h6,19,25H,1,7-18,20-23H2,2-5H3,(H,37,45)(H3,35,36,38,39,40,44).
What are the key properties of 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?
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 has a molecular weight of 691.82 g/mol, XLogP of 4.45, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153268686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).