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

C63H115N7O8 — CID 135911737

IUPAC2-[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
SMILESCCCCCCCCC(CCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NCC3(C)CC(NC(=O)OCC(CCCCCC)CCCCCCCC)CC(C)(C)C3)c(=O)[nH]2)C1
InChIInChI=1S/C63H115N7O8/c1-12-16-20-24-26-30-34-49(32-28-22-18-14-3)42-77-58(74)67-51-38-60(6,7)44-62(10,40-51)46-64-56(72)70-55-66-48(5)53(54(71)69-55)36-37-76-57(73)65-47-63(11)41-52(39-61(8,9)45-63)68-59(75)78-43-50(33-29-23-19-15-4)35-31-27-25-21-17-13-2/h49-52H,12-47H2,1-11H3,(H,65,73)(H,67,74)(H,68,75)(H3,64,66,69,70,71,72)
InChIKeyDVTAYFDVDXOCSU-UHFFFAOYSA-N
MW1098.65 g/mol
LogP15.77
Rot. Bonds38

About 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

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 (PubChem CID 135911737) has the molecular formula C63H115N7O8 and a molecular weight of 1098.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135911737
Molecular FormulaC63H115N7O8
Molecular Weight1098.65 g/mol
Exact Mass1097.88
IUPAC Name2-[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
SMILESCCCCCCCCC(CCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NCC3(C)CC(NC(=O)OCC(CCCCCC)CCCCCCCC)CC(C)(C)C3)c(=O)[nH]2)C1
InChIInChI=1S/C63H115N7O8/c1-12-16-20-24-26-30-34-49(32-28-22-18-14-3)42-77-58(74)67-51-38-60(6,7)44-62(10,40-51)46-64-56(72)70-55-66-48(5)53(54(71)69-55)36-37-76-57(73)65-47-63(11)41-52(39-61(8,9)45-63)68-59(75)78-43-50(33-29-23-19-15-4)35-31-27-25-21-17-13-2/h49-52H,12-47H2,1-11H3,(H,65,73)(H,67,74)(H,68,75)(H3,64,66,69,70,71,72)
InChIKeyDVTAYFDVDXOCSU-UHFFFAOYSA-N
XLogP15.77
TPSA201.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.65
LogP ≤ 515.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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-[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
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
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-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 126746315
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
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-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(CCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NCC3(C)CC(NC(=O)OCC(CCCCCC)CCCCCCCC)CC(C)(C)C3)c(=O)[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is DVTAYFDVDXOCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H115N7O8/c1-12-16-20-24-26-30-34-49(32-28-22-18-14-3)42-77-58(74)67-51-38-60(6,7)44-62(10,40-51)46-64-56(72)70-55-66-48(5)53(54(71)69-55)36-37-76-57(73)65-47-63(11)41-52(39-61(8,9)45-63)68-59(75)78-43-50(33-29-23-19-15-4)35-31-27-25-21-17-13-2/h49-52H,12-47H2,1-11H3,(H,65,73)(H,67,74)(H,68,75)(H3,64,66,69,70,71,72).
What are the key properties of 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?
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 has a molecular weight of 1098.65 g/mol, XLogP of 15.77, 38 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135911737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).