bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane

C42H64N4O12 — CID 161381321

IUPACbis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.C=C(C)C(=O)OCCNC(=O)N(CC)C(=O)CCOC(=O)C(=C)C.C=C(C)C(=O)OCCNC(=O)N(CC)C(=O)CCOC(=O)C(=C)C
InChIInChI=1S/2C16H24N2O6.C10H16/c2*1-6-18(13(19)7-9-23-14(20)11(2)3)16(22)17-8-10-24-15(21)12(4)5;1-2-9-7-4-5-8(6-7)10(9)3-1/h2*2,4,6-10H2,1,3,5H3,(H,17,22);7-10H,1-6H2
InChIKeyVRTJWEBMGRXZAO-UHFFFAOYSA-N
MW816.99 g/mol
LogP5.18
Rot. Bonds18

About bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane

bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane (PubChem CID 161381321) has the molecular formula C42H64N4O12 and a molecular weight of 816.99 g/mol. Its IUPAC name is bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Namebis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane
PubChem CID161381321
Molecular FormulaC42H64N4O12
Molecular Weight816.99 g/mol
Exact Mass816.45
IUPAC Namebis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.C=C(C)C(=O)OCCNC(=O)N(CC)C(=O)CCOC(=O)C(=C)C.C=C(C)C(=O)OCCNC(=O)N(CC)C(=O)CCOC(=O)C(=C)C
InChIInChI=1S/2C16H24N2O6.C10H16/c2*1-6-18(13(19)7-9-23-14(20)11(2)3)16(22)17-8-10-24-15(21)12(4)5;1-2-9-7-4-5-8(6-7)10(9)3-1/h2*2,4,6-10H2,1,3,5H3,(H,17,22);7-10H,1-6H2
InChIKeyVRTJWEBMGRXZAO-UHFFFAOYSA-N
XLogP5.18
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.99
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

2-[[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
CID 88559321
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
bis(methyl 3-(ethylcarbamoyloxy)propanoate);tricyclo[5.2.1.02,6]decane
CID 162020092
butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane
CID 158132310
ethyl cyanate;N-ethyl-2-methylprop-2-enamide;tricyclo[5.2.1.02,6]decane
CID 162183952
bis(2-(2-ethoxyethoxy)ethyl acetate);tricyclo[5.2.1.02,6]decane
CID 159910299
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate
CID 67949279
2-[bis(1-hydroxy-1-iodopropyl)carbamoylamino]ethyl 2-methylprop-2-enoate
CID 88665635
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 58152920
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[[4,10-dimethyl-10-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123650160
2-[(1-cyclopentylcyclohexyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257882

Frequently Asked Questions

What is the IUPAC name of bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane?
The IUPAC name of bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane (CID 161381321) is bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane?
The canonical SMILES for bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.C=C(C)C(=O)OCCNC(=O)N(CC)C(=O)CCOC(=O)C(=C)C.C=C(C)C(=O)OCCNC(=O)N(CC)C(=O)CCOC(=O)C(=C)C.
What is the InChIKey of bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane?
The InChIKey is VRTJWEBMGRXZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24N2O6.C10H16/c2*1-6-18(13(19)7-9-23-14(20)11(2)3)16(22)17-8-10-24-15(21)12(4)5;1-2-9-7-4-5-8(6-7)10(9)3-1/h2*2,4,6-10H2,1,3,5H3,(H,17,22);7-10H,1-6H2.
What are the key properties of bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane?
bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane has a molecular weight of 816.99 g/mol, XLogP of 5.18, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate);tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 161381321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).