[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate

C42H70N10O8 — CID 147806817

IUPAC[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
SMILESC/C=C(\CCCCCOC(=O)NCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(C)C(C)(C)CCCOC(=O)NCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C42H70N10O8/c1-7-33(20-13-12-18-26-59-40(57)45-24-16-10-8-14-22-43-38(55)51-36-47-30(2)28-34(53)49-36)32(4)42(5,6)21-19-27-60-41(58)46-25-17-11-9-15-23-44-39(56)52-37-48-31(3)29-35(54)50-37/h7,28-29,32H,8-27H2,1-6H3,(H,45,57)(H,46,58)(H3,43,47,49,51,53,55)(H3,44,48,50,52,54,56)/b33-7+
InChIKeyHMPCIRDNWBJFFU-NVEWRSJMSA-N
MW843.08 g/mol
LogP6.94
Rot. Bonds28

About [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate

[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate (PubChem CID 147806817) has the molecular formula C42H70N10O8 and a molecular weight of 843.08 g/mol. Its IUPAC name is [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate.

Molecular Properties

Compound Name[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
PubChem CID147806817
Molecular FormulaC42H70N10O8
Molecular Weight843.08 g/mol
Exact Mass842.54
IUPAC Name[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
SMILESC/C=C(\CCCCCOC(=O)NCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(C)C(C)(C)CCCOC(=O)NCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C42H70N10O8/c1-7-33(20-13-12-18-26-59-40(57)45-24-16-10-8-14-22-43-38(55)51-36-47-30(2)28-34(53)49-36)32(4)42(5,6)21-19-27-60-41(58)46-25-17-11-9-15-23-44-39(56)52-37-48-31(3)29-35(54)50-37/h7,28-29,32H,8-27H2,1-6H3,(H,45,57)(H,46,58)(H3,43,47,49,51,53,55)(H3,44,48,50,52,54,56)/b33-7+
InChIKeyHMPCIRDNWBJFFU-NVEWRSJMSA-N
XLogP6.94
TPSA250.42 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 56.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
The IUPAC name of [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate (CID 147806817) is [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate.
What is the SMILES notation for [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
The canonical SMILES for [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate is C/C=C(\CCCCCOC(=O)NCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(C)C(C)(C)CCCOC(=O)NCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
The InChIKey is HMPCIRDNWBJFFU-NVEWRSJMSA-N. The full InChI is InChI=1S/C42H70N10O8/c1-7-33(20-13-12-18-26-59-40(57)45-24-16-10-8-14-22-43-38(55)51-36-47-30(2)28-34(53)49-36)32(4)42(5,6)21-19-27-60-41(58)46-25-17-11-9-15-23-44-39(56)52-37-48-31(3)29-35(54)50-37/h7,28-29,32H,8-27H2,1-6H3,(H,45,57)(H,46,58)(H3,43,47,49,51,53,55)(H3,44,48,50,52,54,56)/b33-7+.
What are the key properties of [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate has a molecular weight of 843.08 g/mol, XLogP of 6.94, 28 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate is sourced from PubChem (CID 147806817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).